[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
Formula:C31H29N7OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone is not a drug-like molecule.
| MolName | [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone |
| MolecularFormula | C31H29N7OS2 |
| Smiles | O=C(c1csc(CSc2nnc(-c3ccncc3)n2-c2ccccc2)n1)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C31H29N7OS2/c39-30(37-20-18-36(19-21-37)17-7-10-24-8-3-1-4-9-24)27-22-40-28(33-27)23-41-31-35-34-29(25-13-15-32-16-14-25)38(31)26-11-5-2-6-12-26/h1-16,22H,17-21,23H2 |
| InChIK | LDUIXMGMBRXPJJ-UHFFFAOYSA-N |
| TotalMolweight | 579.751 |
| Molweight | 579.751 |
| MonoisotopicMass | 579.187498 |
| CLogP | 4.5846 |
| CLogS | -7.509 |
| H Acceptors | 8 |
| TotalSurfaceArea | 443.88 |
| Relative PSA | 0.24498 |
| PolarSurfaceArea | 133.58 |
| Druglikeness | 10.614 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58537 |
| Fragments | 1 |
| Non HAtoms | 41 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 9 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 28 |
| Sp3Atoms | 8 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 5 |
| BasicNitrogens | 1 |
| StereoCon |
Click to Load Molecule:
1 - [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone | 2 - [4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-4-yl]methanone
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