N-[(Z)-(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
Formula:C21H19N4O3FS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide |
| MolecularFormula | C21H19N4O3FS |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c(ccc(N1CCCCC1)c1)c1F)=O)c2)=O |
| InChI | InChI=1S/C21H19FN4O3S/c22-18-12-16(25-8-2-1-3-9-25)5-4-14(18)13-23-24-21(27)20-11-15-10-17(26(28)29)6-7-19(15)30-20/h4-7,10-13H,1-3,8-9H2,(H,24,27) |
| InChIK | WJGZZDBOJBEFTA-UHFFFAOYSA-N |
| TotalMolweight | 426.471 |
| Molweight | 426.471 |
| MonoisotopicMass | 426.116189 |
| CLogP | 4.135 |
| CLogS | -6.836 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 313.15 |
| Relative PSA | 0.28849 |
| PolarSurfaceArea | 118.76 |
| Druglikeness | -0.96617 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.63333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide | 2 - N-[(Z)-(2-fluoro-4-piperidin-1-ylphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
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