5-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C21H20N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
5-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 5-nitro-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C21H20N4O3S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(cc1)ccc1N1CCCCC1)=O)c2)=O |
| InChI | InChI=1S/C21H20N4O3S/c26-21(20-13-16-12-18(25(27)28)8-9-19(16)29-20)23-22-14-15-4-6-17(7-5-15)24-10-2-1-3-11-24/h4-9,12-14H,1-3,10-11H2,(H,23,26) |
| InChIK | RYKFKPQRLADKIR-UHFFFAOYSA-N |
| TotalMolweight | 408.481 |
| Molweight | 408.481 |
| MonoisotopicMass | 408.125611 |
| CLogP | 4.0342 |
| CLogS | -6.522 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 306.8 |
| Relative PSA | 0.29446 |
| PolarSurfaceArea | 118.76 |
| Druglikeness | 0.37383 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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