Chemical : (1,4-Dithia-8-azaspiro[4.5]decan-8-yl)[3-(1,2-thiazol-5-yl)phenyl]methanone
Casrn : 1202780-99-1 |
MolName : (1,4-Dithia-8-azaspiro[4.5]decan-8-yl)[3-(1,2-thiazol-5-yl)phenyl]methanone |
MolecularFormula : C17H18N2OS3 |
Smiles : O=C(c1cccc(-c2ccns2)c1)N(CC1)CCC11SCCS1 |
InChI : InChI=1S/C17H18N2OS3/c20-16(19-8-5-17(6-9-19)21-10-11-22-17)14-3-1-2-13(12-14)15-4-7-18-23-15/h1-4,7,12H,5-6,8-11H2 |
InChIK : HLKIDCDBDSZHKJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4d400c8cce0bf1d9 |
TotalMolweight : 362.541 |
Molweight : 362.541 |
MonoisotopicMass : 362.058123 |
CLogP : 4.1718 |
CLogS : -3.4 |
H Acceptors : 3 |
TotalSurfaceArea : 256.72 |
Relative PSA : 0.32292 |
PolarSurfaceArea : 112.04 |
Druglikeness : 1.3133 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56522 |
Molecula Flexibility : 0.44524 |
Molecular Complexity : 0.76455 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amides : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
2 Click to Load Molecule - (1,4-Dithia-8-azaspiro[4.5]decan-8-yl)[3-(1,2-thiazol-5-yl)phenyl]methanone
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