(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide
Formula:C29H21N4O3ClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide is not a drug-like molecule.
| MolName | (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide |
| MolecularFormula | C29H21N4O3ClS |
| Smiles | O=C(/C=C/c1cn(-c2ccccc2)nc1-c(cc1)ccc1Cl)Nc1nc(-c(cc2)cc3c2OCCO3)cs1 |
| InChI | InChI=1S/C29H21ClN4O3S/c30-22-10-6-19(7-11-22)28-21(17-34(33-28)23-4-2-1-3-5-23)9-13-27(35)32-29-31-24(18-38-29)20-8-12-25-26(16-20)37-15-14-36-25/h1-13,16-18H,14-15H2,(H,31,32,35) |
| InChIK | AUKFXVIJZORRQD-UHFFFAOYSA-N |
| TotalMolweight | 541.03 |
| Molweight | 541.03 |
| MonoisotopicMass | 540.102288 |
| CLogP | 6.0156 |
| CLogS | -7.44 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 400.11 |
| Relative PSA | 0.23411 |
| PolarSurfaceArea | 106.51 |
| Druglikeness | -3.4299 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! thiazol-2-ylamine |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 28 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
Click to Load Molecule:
1 - (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide | 2 - (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]prop-2-enamide
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