2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
Formula:C21H17N5OS3
Mutagenic:low
Tumorigenic:high
Reproductive Effective:none
2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide is a drug-like molecule.
| MolName | 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide |
| MolecularFormula | C21H17N5OS3 |
| Smiles | O=C(CSc1nnc(SCc2cccc3ccccc23)s1)N/N=C\c1ccncc1 |
| InChI | InChI=1S/C21H17N5OS3/c27-19(24-23-12-15-8-10-22-11-9-15)14-29-21-26-25-20(30-21)28-13-17-6-3-5-16-4-1-2-7-18(16)17/h1-12H,13-14H2,(H,24,27) |
| InChIK | KUDFXWMOAXZFGT-UHFFFAOYSA-N |
| TotalMolweight | 451.598 |
| Molweight | 451.598 |
| MonoisotopicMass | 451.05952 |
| CLogP | 4.6065 |
| CLogS | -7.151 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 336.07 |
| Relative PSA | 0.36974 |
| PolarSurfaceArea | 158.97 |
| Druglikeness | 5.1323 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide | 2 - 2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
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