3-amino-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

• ChemBase ID: 123799
• Molecular Formular: C10H10N4OS
• Molecular Mass: 234.2776
• Monoisotopic Mass: 234.05753196
• SMILES: c1(sc(nn1)C)NC(=O)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C10H10N4OS/c1-6-13-14-10(16-6)12-9(15)7-3-2-4-8(11)5-7/h2-5H,11H2,1H3,(H,12,14,15)
• InChIKey: KFASJMUGPCYEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218152
• PubChem CID: 45493978

CALCULATED PROPERTIES

• Acid pKa: 7.9895315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.81639683
• LogD (pH = 7.4): 0.7246406
• Log P: 0.8185655
• Molar Refractivity: 65.5371 cm^3
• Polarizability: 22.817778 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true