N-(oxolan-2-ylmethyl)-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide
Formula:C21H29N3O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(oxolan-2-ylmethyl)-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide is a drug-like molecule.
| MolName | N-(oxolan-2-ylmethyl)-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide |
| MolecularFormula | C21H29N3O2S2 |
| Smiles | O=C(/C=C/c1cscc1)N1CCC(CC2)(CN2C(NCC2OCCC2)=S)CC1 |
| InChI | InChI=1S/C21H29N3O2S2/c25-19(4-3-17-5-13-28-15-17)23-9-6-21(7-10-23)8-11-24(16-21)20(27)22-14-18-2-1-12-26-18/h3-5,13,15,18H,1-2,6-12,14,16H2,(H,22,27)/t18-/m1/s1 |
| InChIK | ACAWCKXGPXQAAF-GOSISDBHSA-N |
| TotalMolweight | 419.612 |
| Molweight | 419.612 |
| MonoisotopicMass | 419.170117 |
| CLogP | 3.0307 |
| CLogS | -3.291 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 321.99 |
| Relative PSA | 0.27939 |
| PolarSurfaceArea | 105.14 |
| Druglikeness | 3.0102 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | thio-amide/urea |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 15 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - N-(oxolan-2-ylmethyl)-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide | 2 - N-(oxolan-2-ylmethyl)-8-[(E)-3-thiophen-3-ylprop-2-enoyl]-2,8-diazaspiro[4.5]decane-2-carbothioamide
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