2-chloro-N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]acetamide

• ChemBase ID: 251628
• Molecular Formular: C19H21ClN2O2S
• Molecular Mass: 376.90024
• Monoisotopic Mass: 376.1012266
• SMILES: c1(c(sc(c1C)c1ccccc1)NC(=O)CCl)C(=O)N1CCCCC1
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)N1CCCCC1)C)c1ccccc1
• InChI: InChI=1S/C19H21ClN2O2S/c1-13-16(19(24)22-10-6-3-7-11-22)18(21-15(23)12-20)25-17(13)14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,21,23)
• InChIKey: PEBPXUOLRVUGCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]acetamide
• Synonyms: 2-chloro-N-[4-methyl-5-phenyl-3-(piperidin-1-ylcarbonyl)thien-2-yl]acetamide

Database IDs

• MDL Number: MFCD08261059
• PubChem SID: 164307538
• PubChem CID: 9533932

CALCULATED PROPERTIES

• Acid pKa: 10.097691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.650439
• LogD (pH = 7.4): 4.6496224
• Log P: 4.6504493
• Molar Refractivity: 102.9152 cm^3
• Polarizability: 39.72186 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 329 - 331°C
• Hydrophobicity(logP): 3.986

Product Information

• Purity: 95%