1-[(4-bromophenyl)methyl]-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]piperidine-4-carboxamide
Formula:C24H22N4O4BrCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(4-bromophenyl)methyl]-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]piperidine-4-carboxamide is not a drug-like molecule.
| MolName | 1-[(4-bromophenyl)methyl]-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]piperidine-4-carboxamide |
| MolecularFormula | C24H22N4O4BrCl |
| Smiles | [O-][N+](c(cc1)cc(-c2ccc(/C=N\NC(C3CCN(Cc(cc4)ccc4Br)CC3)=O)o2)c1Cl)=O |
| InChI | InChI=1S/C24H22BrClN4O4/c25-18-3-1-16(2-4-18)15-29-11-9-17(10-12-29)24(31)28-27-14-20-6-8-23(34-20)21-13-19(30(32)33)5-7-22(21)26/h1-8,13-14,17H,9-12,15H2,(H,28,31) |
| InChIK | HEAGBKLKWTXRMD-UHFFFAOYSA-N |
| TotalMolweight | 545.82 |
| Molweight | 545.82 |
| MonoisotopicMass | 544.051294 |
| CLogP | 3.8874 |
| CLogS | -7.303 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 372.26 |
| Relative PSA | 0.22589 |
| PolarSurfaceArea | 103.66 |
| Druglikeness | 3.998 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(4-bromophenyl)methyl]-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]piperidine-4-carboxamide | 2 - 1-[(4-bromophenyl)methyl]-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]piperidine-4-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off