N-methyl-3-(piperidin-4-yl)thieno[2,3-b]pyridine-2-carboxamide dihydrochloride

• ChemBase ID: 62760
• Molecular Formular: C14H19Cl2N3OS
• Molecular Mass: 348.29116
• Monoisotopic Mass: 347.0625886
• SMILES: c1(sc2c(c1C1CCNCC1)cccn2)C(=O)NC.Cl.Cl
• Canonical SMILES: CNC(=O)c1sc2c(c1C1CCNCC1)cccn2.Cl.Cl
• InChI: InChI=1S/C14H17N3OS.2ClH/c1-15-13(18)12-11(9-4-7-16-8-5-9)10-3-2-6-17-14(10)19-12;;/h2-3,6,9,16H,4-5,7-8H2,1H3,(H,15,18);2*1H
• InChIKey: FSROGBSTHWFPAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(piperidin-4-yl)thieno[2,3-b]pyridine-2-carboxamide dihydrochloride
• IUPAC Traditional name: N-methyl-3-(piperidin-4-yl)thieno[2,3-b]pyridine-2-carboxamide dihydrochloride
• Synonyms: 3-Piperidin-4-yl-thieno[2,3-b]pyridine-2-carboxylic acid methylamide dihydrochloride

Database IDs

• MDL Number: MFCD21606062
• PubChem SID: 162028499
• PubChem CID: 71298800

CALCULATED PROPERTIES

• Acid pKa: 14.72459
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9028986
• LogD (pH = 7.4): -1.1299361
• Log P: 1.3108809
• Molar Refractivity: 76.374 cm^3
• Polarizability: 29.549847 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false