2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
Formula:C31H32N5OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone is not a drug-like molecule.
| MolName | 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone |
| MolecularFormula | C31H32N5OClS |
| Smiles | O=C(CN(Cc1ccccc1)c1nc(Cc(cc2)ccc2Cl)ns1)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C31H32ClN5OS/c32-28-15-13-26(14-16-28)22-29-33-31(39-34-29)37(23-27-10-5-2-6-11-27)24-30(38)36-20-18-35(19-21-36)17-7-12-25-8-3-1-4-9-25/h1-16H,17-24H2 |
| InChIK | HCNYXSVACPWYGS-UHFFFAOYSA-N |
| TotalMolweight | 558.148 |
| Molweight | 558.148 |
| MonoisotopicMass | 557.201607 |
| CLogP | 6.4486 |
| CLogS | -4.179 |
| H Acceptors | 6 |
| TotalSurfaceArea | 433.15 |
| Relative PSA | 0.15235 |
| PolarSurfaceArea | 80.81 |
| Druglikeness | 8.4235 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58974 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 10 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 9 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone | 2 - 2-[benzyl-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
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