1-{5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazole-2-carbonyl}piperidine-3-carboxylic acid

• ChemBase ID: 37786
• Molecular Formular: C16H15ClN4O4S
• Molecular Mass: 394.8327
• Monoisotopic Mass: 394.05025366
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)Cl)C(=O)N1CC(CCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1nnc(s1)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C16H15ClN4O4S/c17-10-3-5-11(6-4-10)18-12(22)13-19-20-14(26-13)15(23)21-7-1-2-9(8-21)16(24)25/h3-6,9H,1-2,7-8H2,(H,18,22)(H,24,25)
• InChIKey: RSLVJLXYZGJNIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazole-2-carbonyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{5-[(4-chlorophenyl)carbamoyl]-1,3,4-thiadiazole-2-carbonyl}piperidine-3-carboxylic acid
• Synonyms: 1-[(5-{[(4-Chlorophenyl)amino]carbonyl}-1,3,4-thia diazol-2-yl)carbonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12028291
• PubChem SID: 161001093
• PubChem CID: 25220666

CALCULATED PROPERTIES

• Acid pKa: 3.2938871
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.46248177
• LogD (pH = 7.4): -1.7127573
• Log P: 1.7263217
• Molar Refractivity: 97.7816 cm^3
• Polarizability: 35.69017 Å^3
• Polar Surface Area: 112.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false