1-[(4-nitrophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]piperidine-4-carboxamide
Formula:C18H19N5O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-[(4-nitrophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]piperidine-4-carboxamide is a drug-like molecule.
| MolName | 1-[(4-nitrophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]piperidine-4-carboxamide |
| MolecularFormula | C18H19N5O5S |
| Smiles | [O-][N+](c1ccc(/C=N\NC(C2CCN(Cc(cc3)ccc3[N+]([O-])=O)CC2)=O)s1)=O |
| InChI | InChI=1S/C18H19N5O5S/c24-18(20-19-11-16-5-6-17(29-16)23(27)28)14-7-9-21(10-8-14)12-13-1-3-15(4-2-13)22(25)26/h1-6,11,14H,7-10,12H2,(H,20,24) |
| InChIK | FSEPFIOLSBFNMB-UHFFFAOYSA-N |
| TotalMolweight | 417.445 |
| Molweight | 417.445 |
| MonoisotopicMass | 417.11069 |
| CLogP | 0.7519 |
| CLogS | -4.893 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 308.37 |
| Relative PSA | 0.39161 |
| PolarSurfaceArea | 164.58 |
| Druglikeness | 5.0377 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.68966 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 1-[(4-nitrophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]piperidine-4-carboxamide | 2 - 1-[(4-nitrophenyl)methyl]-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]piperidine-4-carboxamide
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off