2-[2-[(2Z)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
Formula:C23H27N5O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[2-[(2Z)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide is a drug-like molecule.
| MolName | 2-[2-[(2Z)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide |
| MolecularFormula | C23H27N5O4S |
| Smiles | [O-][N+](c(cc1)cc(/C=N\NC(CSCC(Nc2ccccc2)=O)=O)c1N1CCCCCC1)=O |
| InChI | InChI=1S/C23H27N5O4S/c29-22(25-19-8-4-3-5-9-19)16-33-17-23(30)26-24-15-18-14-20(28(31)32)10-11-21(18)27-12-6-1-2-7-13-27/h3-5,8-11,14-15H,1-2,6-7,12-13,16-17H2,(H,25,29)(H,26,30) |
| InChIK | MWHIESLIAIBUMZ-UHFFFAOYSA-N |
| TotalMolweight | 469.564 |
| Molweight | 469.564 |
| MonoisotopicMass | 469.178375 |
| CLogP | 3.0435 |
| CLogS | -5.854 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 364.24 |
| Relative PSA | 0.30741 |
| PolarSurfaceArea | 144.92 |
| Druglikeness | -2.6397 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.57576 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 2-[2-[(2Z)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide | 2 - 2-[2-[(2Z)-2-[[2-(azepan-1-yl)-5-nitrophenyl]methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
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