3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
Formula:C32H35N5OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is not a drug-like molecule.
| MolName | 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one |
| MolecularFormula | C32H35N5OS |
| Smiles | O=C(CCN(Cc1ccccc1)c1nc(Cc2ccccc2)ns1)N1CCN(C/C=C/c2ccccc2)CC1 |
| InChI | InChI=1S/C32H35N5OS/c38-31(36-23-21-35(22-24-36)19-10-17-27-11-4-1-5-12-27)18-20-37(26-29-15-8-3-9-16-29)32-33-30(34-39-32)25-28-13-6-2-7-14-28/h1-17H,18-26H2 |
| InChIK | AVALGSGEFMCLDG-UHFFFAOYSA-N |
| TotalMolweight | 537.73 |
| Molweight | 537.73 |
| MonoisotopicMass | 537.25623 |
| CLogP | 6.297 |
| CLogS | -3.713 |
| H Acceptors | 6 |
| TotalSurfaceArea | 431.49 |
| Relative PSA | 0.15294 |
| PolarSurfaceArea | 80.81 |
| Druglikeness | 8.43 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.58974 |
| Fragments | 1 |
| Non HAtoms | 39 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 11 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 23 |
| Sp3Atoms | 10 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one | 2 - 3-[benzyl-(3-benzyl-1,2,4-thiadiazol-5-yl)amino]-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
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