N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-2-methylpropyl]benzamide

• ChemBase ID: 60246
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: c1(sc(nn1)N)C(NC(=O)c1ccccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc(s1)N)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C13H16N4OS/c1-8(2)10(12-16-17-13(14)19-12)15-11(18)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H2,14,17)(H,15,18)
• InChIKey: XNHGNMNTCODHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-2-methylpropyl]benzamide
• IUPAC Traditional name: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-2-methylpropyl]benzamide
• Synonyms: N-[1-(5-Amino-1,3,4-thiadiazol-2-yl)-2-methylpropyl]benzamide

Database IDs

• MDL Number: MFCD18913055
• PubChem SID: 162025987
• PubChem CID: 51371078

CALCULATED PROPERTIES

• Acid pKa: 13.365472
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9318286
• LogD (pH = 7.4): 1.9318309
• Log P: 1.9318314
• Molar Refractivity: 76.9671 cm^3
• Polarizability: 28.196049 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false