(E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
Formula:C27H25N3O3S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide is not a drug-like molecule.
| MolName | (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide |
| MolecularFormula | C27H25N3O3S2 |
| Smiles | O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)N(Cc1cccs1)C(CC1)CS1(=O)=O |
| InChI | InChI=1S/C27H25N3O3S2/c31-26(29(19-25-12-7-16-34-25)24-15-17-35(32,33)20-24)14-13-22-18-30(23-10-5-2-6-11-23)28-27(22)21-8-3-1-4-9-21/h1-14,16,18,24H,15,17,19-20H2/t24-/m1/s1 |
| InChIK | WBROJJSWGBCTPL-XMMPIXPASA-N |
| TotalMolweight | 503.646 |
| Molweight | 503.646 |
| MonoisotopicMass | 503.133732 |
| CLogP | 3.2615 |
| CLogS | -5.019 |
| H Acceptors | 6 |
| TotalSurfaceArea | 373.61 |
| Relative PSA | 0.22315 |
| PolarSurfaceArea | 108.89 |
| Druglikeness | 3.439 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.42857 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide | 2 - (E)-N-(1,1-dioxothiolan-3-yl)-3-(1,3-diphenylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
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