N-{4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}furan-2-carboxamide

• ChemBase ID: 116144
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: c1(nc2c(s1)CNCC2)NC(=O)c1occc1
• Canonical SMILES: O=C(c1ccco1)Nc1nc2c(s1)CNCC2
• InChI: InChI=1S/C11H11N3O2S/c15-10(8-2-1-5-16-8)14-11-13-7-3-4-12-6-9(7)17-11/h1-2,5,12H,3-4,6H2,(H,13,14,15)
• InChIKey: ZUZHQUFPBNWUFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}furan-2-carboxamide
• IUPAC Traditional name: N-{4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-yl}furan-2-carboxamide
• Synonyms: N-(4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-furamide hydrochloride

Database IDs

• PubChem SID: 162107044
• PubChem CID: 28274596

CALCULATED PROPERTIES

• Acid pKa: 8.23642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0162209
• LogD (pH = 7.4): 0.59077895
• Log P: 0.7279716
• Molar Refractivity: 64.428 cm^3
• Polarizability: 23.915035 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.172

Product Information

• Purity: 95+%
• Salt Data: HCl