N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-3-methylbenzamide

• ChemBase ID: 57892
• Molecular Formular: C12H14N4OS
• Molecular Mass: 262.33076
• Monoisotopic Mass: 262.08883209
• SMILES: s1c(nnc1CCNC(=O)c1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C12H14N4OS/c1-8-3-2-4-9(7-8)11(17)14-6-5-10-15-16-12(13)18-10/h2-4,7H,5-6H2,1H3,(H2,13,16)(H,14,17)
• InChIKey: ICIFSKMPLNSMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248736
• PubChem SID: 162062655
• PubChem CID: 45032335

CALCULATED PROPERTIES

• Acid pKa: 14.125611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2260017
• LogD (pH = 7.4): 1.2260059
• Log P: 1.226006
• Molar Refractivity: 73.2182 cm^3
• Polarizability: 26.288689 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