N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
Formula:C19H15N4O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]oxamide is a drug-like molecule.
| MolName | N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]oxamide |
| MolecularFormula | C19H15N4O2F3S |
| Smiles | N#Cc1c(NC(C(N/N=C\c2c(C(F)(F)F)cccc2)=O)=O)sc2c1CCCC2 |
| InChI | InChI=1S/C19H15F3N4O2S/c20-19(21,22)14-7-3-1-5-11(14)10-24-26-17(28)16(27)25-18-13(9-23)12-6-2-4-8-15(12)29-18/h1,3,5,7,10H,2,4,6,8H2,(H,25,27)(H,26,28) |
| InChIK | WLJJWDMBXCRAOG-UHFFFAOYSA-N |
| TotalMolweight | 420.414 |
| Molweight | 420.414 |
| MonoisotopicMass | 420.08678 |
| CLogP | 4.0408 |
| CLogS | -6.328 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 304.85 |
| Relative PSA | 0.30976 |
| PolarSurfaceArea | 122.59 |
| Druglikeness | -11.504 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde; limit! oxal-diamide |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon |
Click to Load Molecule:
1 - N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]oxamide | 2 - N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
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