2-[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
Formula:C21H22N4O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile is a drug-like molecule.
| MolName | 2-[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile |
| MolecularFormula | C21H22N4O2S |
| Smiles | N#Cc1c(/N=C/c(cc2)cc([N+]([O-])=O)c2N2CCCCC2)sc2c1CCCC2 |
| InChI | InChI=1S/C21H22N4O2S/c22-13-17-16-6-2-3-7-20(16)28-21(17)23-14-15-8-9-18(19(12-15)25(26)27)24-10-4-1-5-11-24/h8-9,12,14H,1-7,10-11H2 |
| InChIK | VGYTZYOWCSRDCT-UHFFFAOYSA-N |
| TotalMolweight | 394.498 |
| Molweight | 394.498 |
| MonoisotopicMass | 394.146346 |
| CLogP | 3.9934 |
| CLogS | -6.635 |
| H Acceptors | 6 |
| TotalSurfaceArea | 306.24 |
| Relative PSA | 0.25927 |
| PolarSurfaceArea | 113.45 |
| Druglikeness | -8.9555 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 11 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile | 2 - 2-[(E)-(3-nitro-4-piperidin-1-ylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
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