5-nitro-N-[(Z)-(5-piperidin-1-ylfuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
Formula:C19H18N4O4S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
5-nitro-N-[(Z)-(5-piperidin-1-ylfuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | 5-nitro-N-[(Z)-(5-piperidin-1-ylfuran-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide |
| MolecularFormula | C19H18N4O4S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1ccc(N3CCCCC3)o1)=O)c2)=O |
| InChI | InChI=1S/C19H18N4O4S/c24-19(17-11-13-10-14(23(25)26)4-6-16(13)28-17)21-20-12-15-5-7-18(27-15)22-8-2-1-3-9-22/h4-7,10-12H,1-3,8-9H2,(H,21,24) |
| InChIK | LLOHTSSKEUDAMR-UHFFFAOYSA-N |
| TotalMolweight | 398.442 |
| Molweight | 398.442 |
| MonoisotopicMass | 398.104876 |
| CLogP | 3.5743 |
| CLogS | -6.729 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 296.49 |
| Relative PSA | 0.35229 |
| PolarSurfaceArea | 131.9 |
| Druglikeness | 2.0332 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 14 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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