(E)-5-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopent-4-enenitrile
Formula:C24H24N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-5-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopent-4-enenitrile is a drug-like molecule.
| MolName | (E)-5-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopent-4-enenitrile |
| MolecularFormula | C24H24N4O3S |
| Smiles | N#CC(C(/C=C/c(cc1)ccc1S(N1CCCCCC1)(=O)=O)=O)c1nc(cccc2)c2[nH]1 |
| InChI | InChI=1S/C24H24N4O3S/c25-17-20(24-26-21-7-3-4-8-22(21)27-24)23(29)14-11-18-9-12-19(13-10-18)32(30,31)28-15-5-1-2-6-16-28/h3-4,7-14,20H,1-2,5-6,15-16H2,(H,26,27)/t20-/m0/s1 |
| InChIK | ZKQOWLYMBHLYLI-FQEVSTJZSA-N |
| TotalMolweight | 448.546 |
| Molweight | 448.546 |
| MonoisotopicMass | 448.156911 |
| CLogP | 3.3045 |
| CLogS | -3.957 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 342.35 |
| Relative PSA | 0.24446 |
| PolarSurfaceArea | 115.3 |
| Druglikeness | -3.6341 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5625 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 8 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (E)-5-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopent-4-enenitrile | 2 - (E)-5-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopent-4-enenitrile
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