2-cyano-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 233940
• Molecular Formular: C11H8N4OS
• Molecular Mass: 244.27242
• Monoisotopic Mass: 244.0418819
• SMILES: c1(nc(cs1)c1ccncc1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1scc(n1)c1ccncc1
• InChI: InChI=1S/C11H8N4OS/c12-4-1-10(16)15-11-14-9(7-17-11)8-2-5-13-6-3-8/h2-3,5-7H,1H2,(H,14,15,16)
• InChIKey: QAUZAUFCZQAPNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-cyano-N-[4-(pyridin-4-yl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-cyano-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD06335073
• PubChem SID: 164289850
• PubChem CID: 2114021

CALCULATED PROPERTIES

• Acid pKa: 8.91842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3097707
• LogD (pH = 7.4): 1.3065146
• Log P: 1.3195796
• Molar Refractivity: 63.5334 cm^3
• Polarizability: 24.742506 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.378

Product Information

• Purity: 95%