3-[4-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile
Formula:C15H16N4OS2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[4-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile is a drug-like molecule.
| MolName | 3-[4-[(5Z)-4-oxo-5-(thiophen-2-ylmethylidene)-1,3-thiazol-2-yl]piperazin-1-yl]propanenitrile |
| MolecularFormula | C15H16N4OS2 |
| Smiles | N#CCCN(CC1)CCN1C(S/C1=C\c2cccs2)=NC1=O |
| InChI | InChI=1S/C15H16N4OS2/c16-4-2-5-18-6-8-19(9-7-18)15-17-14(20)13(22-15)11-12-3-1-10-21-12/h1,3,10-11H,2,5-9H2 |
| InChIK | KOPHRAJFSWLCSC-UHFFFAOYSA-N |
| TotalMolweight | 332.451 |
| Molweight | 332.451 |
| MonoisotopicMass | 332.076551 |
| CLogP | 1.6673 |
| CLogS | -3.14 |
| H Acceptors | 5 |
| TotalSurfaceArea | 249.99 |
| Relative PSA | 0.33225 |
| PolarSurfaceArea | 113.24 |
| Druglikeness | 1.6895 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.68182 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 2 |
| StereoCon |
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