N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
Formula:C22H16N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is a drug-like molecule.
| MolName | N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide |
| MolecularFormula | C22H16N4O3S |
| Smiles | O=C(c(cc1)cc2c1OCO2)N/N=C\c1cn(-c2ccccc2)nc1-c1cccs1 |
| InChI | InChI=1S/C22H16N4O3S/c27-22(15-8-9-18-19(11-15)29-14-28-18)24-23-12-16-13-26(17-5-2-1-3-6-17)25-21(16)20-7-4-10-30-20/h1-13H,14H2,(H,24,27) |
| InChIK | ZACTZYVRESIMRY-UHFFFAOYSA-N |
| TotalMolweight | 416.46 |
| Molweight | 416.46 |
| MonoisotopicMass | 416.094311 |
| CLogP | 4.2555 |
| CLogS | -5.866 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 310.67 |
| Relative PSA | 0.30325 |
| PolarSurfaceArea | 105.98 |
| Druglikeness | 7.1057 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.53333 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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1 - N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide | 2 - N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
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