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

• ChemBase ID: 37737
• Molecular Formular: C17H18N4O4S
• Molecular Mass: 374.41422
• Monoisotopic Mass: 374.10487608
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)C)C(=O)N1CC(CCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1nnc(s1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H18N4O4S/c1-10-4-6-12(7-5-10)18-13(22)14-19-20-15(26-14)16(23)21-8-2-3-11(9-21)17(24)25/h4-7,11H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)
• InChIKey: CGPQJYDKNPAQEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12028243
• PubChem SID: 161001044
• PubChem CID: 25220617

CALCULATED PROPERTIES

• Acid pKa: 3.2938943
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5529879
• LogD (pH = 7.4): -1.7947261
• Log P: 1.6356984
• Molar Refractivity: 98.018 cm^3
• Polarizability: 35.49132 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