2-chloro-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 252589
• Molecular Formular: C12H17ClN2OS
• Molecular Mass: 272.79418
• Monoisotopic Mass: 272.07501185
• SMILES: N(c1nccs1)(C(=O)C(Cl)C)C1CCCCC1
• Canonical SMILES: O=C(N(c1nccs1)C1CCCCC1)C(Cl)C
• InChI: InChI=1S/C12H17ClN2OS/c1-9(13)11(16)15(12-14-7-8-17-12)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3
• InChIKey: OAGZFJCLUHZNAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-cyclohexyl-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 2-chloro-N-cyclohexyl-N-1,3-thiazol-2-ylpropanamide

Database IDs

• MDL Number: MFCD08444418
• PubChem SID: 164308499
• PubChem CID: 16227312

CALCULATED PROPERTIES

• Acid pKa: 17.409481
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.323443
• LogD (pH = 7.4): 3.3234437
• Log P: 3.3234437
• Molar Refractivity: 68.9799 cm^3
• Polarizability: 27.036629 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 3.109

Product Information

• Purity: 95%