1-[(4-bromophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]piperidine-4-carboxamide
Formula:C18H19N4O3BrS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-bromophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]piperidine-4-carboxamide is a drug-like molecule.
| MolName | 1-[(4-bromophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]piperidine-4-carboxamide |
| MolecularFormula | C18H19N4O3BrS |
| Smiles | [O-][N+](c1ccc(/C=N\NC(C2CCN(Cc(cc3)ccc3Br)CC2)=O)s1)=O |
| InChI | InChI=1S/C18H19BrN4O3S/c19-15-3-1-13(2-4-15)12-22-9-7-14(8-10-22)18(24)21-20-11-16-5-6-17(27-16)23(25)26/h1-6,11,14H,7-10,12H2,(H,21,24) |
| InChIK | SGTNOFHTSOVHOX-UHFFFAOYSA-N |
| TotalMolweight | 451.344 |
| Molweight | 451.344 |
| MonoisotopicMass | 450.036122 |
| CLogP | 2.3987 |
| CLogS | -5.267 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 303.33 |
| Relative PSA | 0.29783 |
| PolarSurfaceArea | 118.76 |
| Druglikeness | 3.2477 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.7037 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 1-[(4-bromophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]piperidine-4-carboxamide | 2 - 1-[(4-bromophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]piperidine-4-carboxamide
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