3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
Formula:C22H25N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is a drug-like molecule.
| MolName | 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione |
| MolecularFormula | C22H25N3O2S |
| Smiles | O=C(CC1N2CCN(C/C=C/c3ccccc3)CC2)N(Cc2cccs2)C1=O |
| InChI | InChI=1S/C22H25N3O2S/c26-21-16-20(22(27)25(21)17-19-9-5-15-28-19)24-13-11-23(12-14-24)10-4-8-18-6-2-1-3-7-18/h1-9,15,20H,10-14,16-17H2/t20-/m1/s1 |
| InChIK | ZZSYGCAGGUDIEK-HXUWFJFHSA-N |
| TotalMolweight | 395.525 |
| Molweight | 395.525 |
| MonoisotopicMass | 395.166747 |
| CLogP | 2.4335 |
| CLogS | -2.43 |
| H Acceptors | 5 |
| TotalSurfaceArea | 303.68 |
| Relative PSA | 0.18799 |
| PolarSurfaceArea | 72.1 |
| Druglikeness | 9.6377 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon | racemate |
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1 - 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione | 2 - 3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
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