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

• ChemBase ID: 116145
• Molecular Formular: C11H11N3OS2
• Molecular Mass: 265.35454
• Monoisotopic Mass: 265.03435399
• SMILES: c1(nc2c(s1)CNCC2)NC(=O)c1sccc1
• Canonical SMILES: O=C(c1cccs1)Nc1nc2c(s1)CNCC2
• InChI: InChI=1S/C11H11N3OS2/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: PNILLVSOYOTTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107060
• PubChem CID: 28274598

CALCULATED PROPERTIES

• Acid pKa: 8.561065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1715317
• LogD (pH = 7.4): 1.500877
• Log P: 1.7430729
• Molar Refractivity: 68.927 cm^3
• Polarizability: 25.70014 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.987

Product Information

• Purity: 95+%
• Salt Data: HCl