N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
Formula:C20H17N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is a drug-like molecule.
| MolName | N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide |
| MolecularFormula | C20H17N3O3S2 |
| Smiles | O=C(C1Oc(cccc2)c2OC1)Nc1nnc(SC/C=C/c2ccccc2)s1 |
| InChI | InChI=1S/C20H17N3O3S2/c24-18(17-13-25-15-10-4-5-11-16(15)26-17)21-19-22-23-20(28-19)27-12-6-9-14-7-2-1-3-8-14/h1-11,17H,12-13H2,(H,21,22,24)/t17-/m0/s1 |
| InChIK | VRSZSJAMDQLWJH-KRWDZBQOSA-N |
| TotalMolweight | 411.505 |
| Molweight | 411.505 |
| MonoisotopicMass | 411.071132 |
| CLogP | 4.4341 |
| CLogS | -5.549 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 305.96 |
| Relative PSA | 0.34086 |
| PolarSurfaceArea | 126.88 |
| Druglikeness | 4.365 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.67857 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide | 2 - N-[5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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