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

• ChemBase ID: 37795
• Molecular Formular: C17H18N4O5S
• Molecular Mass: 390.41362
• Monoisotopic Mass: 390.0997907
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)OC)C(=O)N1CC(CCC1)C(=O)O
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1nnc(s1)C(=O)N1CCCC(C1)C(=O)O
• InChI: InChI=1S/C17H18N4O5S/c1-26-12-6-4-11(5-7-12)18-13(22)14-19-20-15(27-14)16(23)21-8-2-3-10(9-21)17(24)25/h4-7,10H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)
• InChIKey: GCOZTGRFAVBWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazole-2-carbonyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazole-2-carbonyl}piperidine-3-carboxylic acid
• Synonyms: 1-[(5-{[(4-Methoxyphenyl)amino]carbonyl}-1,3,4-thi adiazol-2-yl)carbonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD12028301
• PubChem SID: 161001102
• PubChem CID: 25220676

CALCULATED PROPERTIES

• Acid pKa: 3.2938988
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.2241288
• LogD (pH = 7.4): -2.4699514
• Log P: 0.96460575
• Molar Refractivity: 99.44 cm^3
• Polarizability: 36.29765 Å^3
• Polar Surface Area: 121.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false