N-(5-benzyl-1,3-thiazol-2-yl)-2-cyanoacetamide
Formula:C13H11N3OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-(5-benzyl-1,3-thiazol-2-yl)-2-cyanoacetamide is a drug-like molecule.
| MolName | N-(5-benzyl-1,3-thiazol-2-yl)-2-cyanoacetamide |
| MolecularFormula | C13H11N3OS |
| Smiles | N#CCC(Nc1ncc(Cc2ccccc2)s1)=O |
| InChI | InChI=1S/C13H11N3OS/c14-7-6-12(17)16-13-15-9-11(18-13)8-10-4-2-1-3-5-10/h1-5,9H,6,8H2,(H,15,16,17) |
| InChIK | PVBXJDQGQBKWEX-UHFFFAOYSA-N |
| TotalMolweight | 257.316 |
| Molweight | 257.316 |
| MonoisotopicMass | 257.062282 |
| CLogP | 2.5867 |
| CLogS | -3.93 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 206.16 |
| Relative PSA | 0.33658 |
| PolarSurfaceArea | 94.02 |
| Druglikeness | -4.471 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! thiazol-2-ylamine |
| Shape Index | 0.72222 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
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