(E)-N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
Formula:C29H26N3O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide |
| MolecularFormula | C29H26N3O3ClS |
| Smiles | O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)N(Cc(cccc1)c1Cl)C(CC1)CS1(=O)=O |
| InChI | InChI=1S/C29H26ClN3O3S/c30-27-14-8-7-11-23(27)19-32(26-17-18-37(35,36)21-26)28(34)16-15-24-20-33(25-12-5-2-6-13-25)31-29(24)22-9-3-1-4-10-22/h1-16,20,26H,17-19,21H2/t26-/m0/s1 |
| InChIK | XBMNOCIOKNFDQY-SANMLTNESA-N |
| TotalMolweight | 532.062 |
| Molweight | 532.062 |
| MonoisotopicMass | 531.138339 |
| CLogP | 4.0009 |
| CLogS | -5.745 |
| H Acceptors | 6 |
| TotalSurfaceArea | 393.09 |
| Relative PSA | 0.16029 |
| PolarSurfaceArea | 80.65 |
| Druglikeness | 2.3918 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.43243 |
| Fragments | 1 |
| Non HAtoms | 37 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
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1 - (E)-N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide | 2 - (E)-N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
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