6-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

• ChemBase ID: 26626
• Molecular Formular: C15H22N2OS
• Molecular Mass: 278.41298
• Monoisotopic Mass: 278.14528433
• SMILES: c1(c(sc2c1CCC(C2)C)N)C(=O)N1CCCCC1
• Canonical SMILES: CC1CCc2c(C1)sc(c2C(=O)N1CCCCC1)N
• InChI: InChI=1S/C15H22N2OS/c1-10-5-6-11-12(9-10)19-14(16)13(11)15(18)17-7-3-2-4-8-17/h10H,2-9,16H2,1H3
• InChIKey: MTPITEDSWHPESO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• IUPAC Traditional name: 6-methyl-3-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
• Synonyms: 6-Methyl-3-(piperidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-ylamine

Database IDs

• MDL Number: MFCD00782334
• PubChem SID: 160989933
• PubChem CID: 3596690

CALCULATED PROPERTIES

• Acid pKa: 19.924234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7608273
• LogD (pH = 7.4): 3.760829
• Log P: 3.760829
• Molar Refractivity: 80.0068 cm^3
• Polarizability: 29.75963 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false