2-cyano-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 232266
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: c1(N(C(=O)CC#N)C2CCCCC2)nccs1
• Canonical SMILES: N#CCC(=O)N(c1nccs1)C1CCCCC1
• InChI: InChI=1S/C12H15N3OS/c13-7-6-11(16)15(12-14-8-9-17-12)10-4-2-1-3-5-10/h8-10H,1-6H2
• InChIKey: XKOOOCKABUFYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-cyano-N-cyclohexyl-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 2-Cyano-N-cyclohexyl-N-thiazol-2-yl-acetamide

Database IDs

• MDL Number: MFCD04608598
• PubChem SID: 164288176
• PubChem CID: 2447334

CALCULATED PROPERTIES

• Acid pKa: 8.862646
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1673238
• LogD (pH = 7.4): 2.1528122
• Log P: 2.167513
• Molar Refractivity: 65.0562 cm^3
• Polarizability: 25.04277 Å^3
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%