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

• ChemBase ID: 115814
• Molecular Formular: C13H21N3OS
• Molecular Mass: 267.39034
• Monoisotopic Mass: 267.14053331
• SMILES: c1(nc(cs1)C(C)(C)C)NC(=O)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C13H21N3OS/c1-13(2,3)10-8-18-12(15-10)16-11(17)9-4-6-14-7-5-9/h8-9,14H,4-7H2,1-3H3,(H,15,16,17)
• InChIKey: NYVMUFOPJLPWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661120
• PubChem SID: 162100696
• PubChem CID: 49657843

CALCULATED PROPERTIES

• Acid pKa: 10.844631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6373381
• LogD (pH = 7.4): -0.05010917
• Log P: 2.1321492
• Molar Refractivity: 74.3282 cm^3
• Polarizability: 28.451214 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.55

Product Information

• Purity: 95+%
• Salt Data: HCl