(3R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
Formula:C22H27N3O2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione is a drug-like molecule.
| MolName | (3R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione |
| MolecularFormula | C22H27N3O2S |
| Smiles | O=C(C[C@H]1[NH+]2CC[NH+](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/p+2/t20-/m0/s1 |
| InChIK | ZZSYGCAGGUDIEK-FQEVSTJZSA-P |
| TotalMolweight | 397.541 |
| Molweight | 397.541 |
| MonoisotopicMass | 397.182397 |
| CLogP | -1.7859 |
| CLogS | -2.43 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 331.76 |
| Relative PSA | 0.25672 |
| PolarSurfaceArea | 74.5 |
| Druglikeness | 5.6784 |
| 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 | this enantiomer |
Click to Load Molecule:
1 - (3R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione | 2 - (3R)-3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
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