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

• ChemBase ID: 115813
• Molecular Formular: C12H17N3OS
• Molecular Mass: 251.34788
• Monoisotopic Mass: 251.10923318
• SMILES: c1(nc(C2CC2)cs1)NC(=O)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1scc(n1)C1CC1
• InChI: InChI=1S/C12H17N3OS/c16-11(9-3-5-13-6-4-9)15-12-14-10(7-17-12)8-1-2-8/h7-9,13H,1-6H2,(H,14,15,16)
• InChIKey: JLLZMVKVFXEUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661118
• PubChem SID: 162101412
• PubChem CID: 49657842

CALCULATED PROPERTIES

• Acid pKa: 10.845348
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6570787
• LogD (pH = 7.4): -1.0698555
• Log P: 1.1125326
• Molar Refractivity: 68.025 cm^3
• Polarizability: 25.896452 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.7

Product Information

• Purity: 95+%
• Salt Data: HCl