N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]pyridine-4-carboxamide
Formula:C20H18N4O2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]pyridine-4-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]pyridine-4-carboxamide |
| MolecularFormula | C20H18N4O2S |
| Smiles | O=C(c1ccncc1)N/N=C\C(CCCC1)=C1Sc1nc(cccc2)c2o1 |
| InChI | InChI=1S/C20H18N4O2S/c25-19(14-9-11-21-12-10-14)24-22-13-15-5-1-4-8-18(15)27-20-23-16-6-2-3-7-17(16)26-20/h2-3,6-7,9-13H,1,4-5,8H2,(H,24,25) |
| InChIK | XGHDXZBSBRIPAR-UHFFFAOYSA-N |
| TotalMolweight | 378.455 |
| Molweight | 378.455 |
| MonoisotopicMass | 378.115046 |
| CLogP | 3.7861 |
| CLogS | -5.356 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 290.75 |
| Relative PSA | 0.308 |
| PolarSurfaceArea | 105.68 |
| Druglikeness | 0.47378 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]pyridine-4-carboxamide | 2 - N-[(Z)-[2-(1,3-benzoxazol-2-ylsulfanyl)cyclohexen-1-yl]methylideneamino]pyridine-4-carboxamide
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