2-(5-amino-1,3,4-thiadiazol-2-yl)-N-(4-methoxyphenyl)acetamide

• ChemBase ID: 30470
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: s1c(nnc1N)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)Cc1nnc(s1)N
• InChI: InChI=1S/C11H12N4O2S/c1-17-8-4-2-7(3-5-8)13-9(16)6-10-14-15-11(12)18-10/h2-5H,6H2,1H3,(H2,12,15)(H,13,16)
• InChIKey: LNXUMVKVGXDORT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-(5-amino-1,3,4-thiadiazol-2-yl)-N-(4-methoxyphenyl)acetamide
• Synonyms: 2-(5-Amino-[1,3,4]thiadiazol-2-yl)-N-(4-methoxy-phenyl)-acetamide

Database IDs

• MDL Number: MFCD07391721
• PubChem SID: 160993777
• PubChem CID: 6487525

CALCULATED PROPERTIES

• Acid pKa: 13.960452
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8955367
• LogD (pH = 7.4): 0.8955396
• Log P: 0.89553976
• Molar Refractivity: 71.0882 cm^3
• Polarizability: 25.448315 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false