(2R)-3-amino-2-[2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile
Formula:C21H15N5O2S2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(2R)-3-amino-2-[2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile is a drug-like molecule.
| MolName | (2R)-3-amino-2-[2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile |
| MolecularFormula | C21H15N5O2S2 |
| Smiles | C=C([C@@H](C(CSc1nnc(-c2cc(-c3cccs3)nc3ccccc23)o1)=O)C#N)N |
| InChI | InChI=1S/C21H15N5O2S2/c1-12(23)15(10-22)18(27)11-30-21-26-25-20(28-21)14-9-17(19-7-4-8-29-19)24-16-6-3-2-5-13(14)16/h2-9,15H,1,11,23H2/t15-/m0/s1 |
| InChIK | OXITYWAQDOUVAO-HNNXBMFYSA-N |
| TotalMolweight | 433.515 |
| Molweight | 433.515 |
| MonoisotopicMass | 433.066715 |
| CLogP | 3.8148 |
| CLogS | -7.315 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 323.77 |
| Relative PSA | 0.39145 |
| PolarSurfaceArea | 172.23 |
| Druglikeness | -3.1868 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 4 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2R)-3-amino-2-[2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile | 2 - (2R)-3-amino-2-[2-[[5-(2-thiophen-2-ylquinolin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-3-enenitrile
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