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

• ChemBase ID: 260253
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: c1(NC(=O)C2CNCCC2)nc(cs1)C
• Canonical SMILES: O=C(C1CCCNC1)Nc1scc(n1)C
• InChI: InChI=1S/C10H15N3OS/c1-7-6-15-10(12-7)13-9(14)8-3-2-4-11-5-8/h6,8,11H,2-5H2,1H3,(H,12,13,14)
• InChIKey: HJPBFOISCFZWMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09809036
• PubChem SID: 164316163
• PubChem CID: 18073024

CALCULATED PROPERTIES

• Acid pKa: 10.7679205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2409585
• LogD (pH = 7.4): -1.2215202
• Log P: 0.7276056
• Molar Refractivity: 60.4718 cm^3
• Polarizability: 22.947538 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 1.216

Product Information

• Purity: 95%