3-[N-(2-cyanoethyl)-4-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]anilino]propanenitrile
Formula:C22H19N5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
3-[N-(2-cyanoethyl)-4-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]anilino]propanenitrile is a drug-like molecule.
| MolName | 3-[N-(2-cyanoethyl)-4-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]anilino]propanenitrile |
| MolecularFormula | C22H19N5S |
| Smiles | N#CCCN(CCC#N)c1ccc(/C=N\c2nc(-c3ccccc3)cs2)cc1 |
| InChI | InChI=1S/C22H19N5S/c23-12-4-14-27(15-5-13-24)20-10-8-18(9-11-20)16-25-22-26-21(17-28-22)19-6-2-1-3-7-19/h1-3,6-11,16-17H,4-5,14-15H2 |
| InChIK | MSFIHEKOJIPLNC-UHFFFAOYSA-N |
| TotalMolweight | 385.494 |
| Molweight | 385.494 |
| MonoisotopicMass | 385.136115 |
| CLogP | 4.5179 |
| CLogS | -6.141 |
| H Acceptors | 5 |
| TotalSurfaceArea | 321 |
| Relative PSA | 0.229 |
| PolarSurfaceArea | 104.31 |
| Druglikeness | -2.8532 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 4 |
| Symmetricatoms | 8 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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1 - 3-[N-(2-cyanoethyl)-4-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]anilino]propanenitrile | 2 - 3-[N-(2-cyanoethyl)-4-[(Z)-(4-phenyl-1,3-thiazol-2-yl)iminomethyl]anilino]propanenitrile
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