3-(azepan-2-ylmethyl)-N-(propan-2-yl)-1-benzothiophene-2-carboxamide hydrochloride

• ChemBase ID: 62187
• Molecular Formular: C19H27ClN2OS
• Molecular Mass: 366.94848
• Monoisotopic Mass: 366.15326217
• SMILES: c1(c(c2c(s1)cccc2)CC1NCCCCC1)C(=O)NC(C)C.Cl
• Canonical SMILES: CC(NC(=O)c1sc2c(c1CC1CCCCCN1)cccc2)C.Cl
• InChI: InChI=1S/C19H26N2OS.ClH/c1-13(2)21-19(22)18-16(12-14-8-4-3-7-11-20-14)15-9-5-6-10-17(15)23-18;/h5-6,9-10,13-14,20H,3-4,7-8,11-12H2,1-2H3,(H,21,22);1H
• InChIKey: IBJQVUROGCXSJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepan-2-ylmethyl)-N-(propan-2-yl)-1-benzothiophene-2-carboxamide hydrochloride
• IUPAC Traditional name: 3-(azepan-2-ylmethyl)-N-isopropyl-1-benzothiophene-2-carboxamide hydrochloride
• Synonyms: 3-Azepan-2-ylmethyl-benzo[b]thiophene-2-carboxylic acid isopropylamide hydrochloride

Database IDs

• MDL Number: MFCD21605824
• PubChem SID: 162027926
• PubChem CID: 71298572

CALCULATED PROPERTIES

• Acid pKa: 15.06401
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8147813
• LogD (pH = 7.4): 1.5544426
• Log P: 4.0311213
• Molar Refractivity: 96.7409 cm^3
• Polarizability: 38.49016 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false