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

• ChemBase ID: 115812
• Molecular Formular: C11H17N3OS
• Molecular Mass: 239.33718
• Monoisotopic Mass: 239.10923318
• SMILES: c1(nc(c(s1)C)C)NC(=O)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1sc(c(n1)C)C
• InChI: InChI=1S/C11H17N3OS/c1-7-8(2)16-11(13-7)14-10(15)9-3-5-12-6-4-9/h9,12H,3-6H2,1-2H3,(H,13,14,15)
• InChIKey: OWOQDJPLSXXRDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(dimethyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(dimethyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
• Synonyms: N-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-4-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16661117
• PubChem SID: 162100440
• PubChem CID: 49657841

CALCULATED PROPERTIES

• Acid pKa: 10.922014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7910458
• LogD (pH = 7.4): -1.2043647
• Log P: 1.0186282
• Molar Refractivity: 65.6821 cm^3
• Polarizability: 24.702875 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.012

Product Information

• Purity: 95+%
• Salt Data: HCl