1-[2-({5-[(3-methylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 233874
• Molecular Formular: C17H20N4O3S2
• Molecular Mass: 392.4957
• Monoisotopic Mass: 392.09768252
• SMILES: s1c(nnc1SCC(=O)N1CCC(C(=O)O)CC1)Nc1cc(ccc1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CSc1nnc(s1)Nc1cccc(c1)C
• InChI: InChI=1S/C17H20N4O3S2/c1-11-3-2-4-13(9-11)18-16-19-20-17(26-16)25-10-14(22)21-7-5-12(6-8-21)15(23)24/h2-4,9,12H,5-8,10H2,1H3,(H,18,19)(H,23,24)
• InChIKey: QVOAXPTULOVNQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({5-[(3-methylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-({5-[(3-methylphenyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)acetyl]piperidine-4-carboxylic acid
• Synonyms: 1-[({5-[(3-methylphenyl)amino]-1,3,4-thiadiazol-2-yl}thio)acetyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04627147
• PubChem SID: 164289784
• PubChem CID: 2406745

CALCULATED PROPERTIES

• Acid pKa: 4.028159
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0960096
• LogD (pH = 7.4): -0.5646216
• Log P: 2.5785258
• Molar Refractivity: 102.8518 cm^3
• Polarizability: 38.62964 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.925

Product Information

• Purity: 95%