N-[4-(furan-2-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide

• ChemBase ID: 115825
• Molecular Formular: C13H15N3O2S
• Molecular Mass: 277.3421
• Monoisotopic Mass: 277.08849774
• SMILES: c1(nc(c2occc2)cs1)NC(=O)C1CCNCC1
• Canonical SMILES: O=C(C1CCNCC1)Nc1scc(n1)c1ccco1
• InChI: InChI=1S/C13H15N3O2S/c17-12(9-3-5-14-6-4-9)16-13-15-10(8-19-13)11-2-1-7-18-11/h1-2,7-9,14H,3-6H2,(H,15,16,17)
• InChIKey: DZBDVMIKOFPISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16652960
• PubChem SID: 162100462
• PubChem CID: 49657846

CALCULATED PROPERTIES

• Acid pKa: 10.820593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.474911
• LogD (pH = 7.4): -0.88747936
• Log P: 1.2902673
• Molar Refractivity: 73.1894 cm^3
• Polarizability: 28.998419 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.376

Product Information

• Purity: 95+%
• Salt Data: HCl