N-[(Z)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
Formula:C31H27N5O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
N-[(Z)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide is not a drug-like molecule.
| MolName | N-[(Z)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3-piperidin-1-ylsulfonylbenzamide |
| MolecularFormula | C31H27N5O5S |
| Smiles | O=C(c1cccc(S(N2CCCCC2)(=O)=O)c1)N/N=C\c1cn(-c2ccccc2)nc1C1=Cc(cccc2)c2OC1=O |
| InChI | InChI=1S/C31H27N5O5S/c37-30(23-11-9-14-26(18-23)42(39,40)35-16-7-2-8-17-35)33-32-20-24-21-36(25-12-3-1-4-13-25)34-29(24)27-19-22-10-5-6-15-28(22)41-31(27)38/h1,3-6,9-15,18-21H,2,7-8,16-17H2,(H,33,37) |
| InChIK | GQHFOOVTYGKXOY-UHFFFAOYSA-N |
| TotalMolweight | 581.651 |
| Molweight | 581.651 |
| MonoisotopicMass | 581.17329 |
| CLogP | 3.7242 |
| CLogS | -5.286 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 427.61 |
| Relative PSA | 0.25495 |
| PolarSurfaceArea | 131.34 |
| Druglikeness | 1.7307 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.47619 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon |
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