(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
Formula:C33H22N5OClS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide |
| MolecularFormula | C33H22N5OClS |
| Smiles | N#C/C(/C(Nc1ncc(Cc2cccc3ccccc23)s1)=O)=C\c1cn(-c2ccccc2)nc1-c(cc1)ccc1Cl |
| InChI | InChI=1S/C33H22ClN5OS/c34-27-15-13-23(14-16-27)31-26(21-39(38-31)28-10-2-1-3-11-28)17-25(19-35)32(40)37-33-36-20-29(41-33)18-24-9-6-8-22-7-4-5-12-30(22)24/h1-17,20-21H,18H2,(H,36,37,40) |
| InChIK | WJMOUQIQXKSWAY-UHFFFAOYSA-N |
| TotalMolweight | 572.091 |
| Molweight | 572.091 |
| MonoisotopicMass | 571.123357 |
| CLogP | 7.2311 |
| CLogS | -9.179 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 434.37 |
| Relative PSA | 0.20082 |
| PolarSurfaceArea | 111.84 |
| Druglikeness | 1.5734 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; limit! thiazol-2-ylamine |
| Shape Index | 0.4878 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 7 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 6 |
| Aromatic Atoms | 32 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide | 2 - (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
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