4-methyl-N-(piperidin-4-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 266263
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: c1(C(=O)NC2CCNCC2)c(ncs1)C
• Canonical SMILES: O=C(c1scnc1C)NC1CCNCC1
• InChI: InChI=1S/C10H15N3OS/c1-7-9(15-6-12-7)10(14)13-8-2-4-11-5-3-8/h6,8,11H,2-5H2,1H3,(H,13,14)
• InChIKey: NRJRPCAXGQMXOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(piperidin-4-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-(piperidin-4-yl)-1,3-thiazole-5-carboxamide
• Synonyms: 4-methyl-N-(piperidin-4-yl)-1,3-thiazole-5-carboxamide

Database IDs

• MDL Number: MFCD11642758
• PubChem SID: 164322173
• PubChem CID: 43167642

CALCULATED PROPERTIES

• Acid pKa: 13.557828
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.606294
• LogD (pH = 7.4): -2.921954
• Log P: -0.38607726
• Molar Refractivity: 59.7735 cm^3
• Polarizability: 22.75743 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): -0.264

Product Information

• Purity: 95%