N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

• ChemBase ID: 117839
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: c1(NC(=O)C2CCNCC2)nc(cs1)C
• Canonical SMILES: O=C(C1CCNCC1)Nc1scc(n1)C
• InChI: InChI=1S/C10H15N3OS/c1-7-6-15-10(12-7)13-9(14)8-2-4-11-5-3-8/h6,8,11H,2-5H2,1H3,(H,12,13,14)
• InChIKey: AIXICKICWBJJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
• Synonyms: N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide hydrochloride; N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09802917; MFCD16661119
• PubChem SID: 162089714
• PubChem CID: 18071434

CALCULATED PROPERTIES

• Acid pKa: 10.847959
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4368763
• LogD (pH = 7.4): -1.8496739
• Log P: 0.3331834
• Molar Refractivity: 60.6258 cm^3
• Polarizability: 22.947536 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Partition Coefficient: 0.349
• Hydrophobicity(logP): 0.461

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl