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

• ChemBase ID: 57889
• Molecular Formular: C11H12N4OS
• Molecular Mass: 248.30418
• Monoisotopic Mass: 248.07318202
• SMILES: s1c(nnc1CCNC(=O)c1ccccc1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1ccccc1
• InChI: InChI=1S/C11H12N4OS/c12-11-15-14-9(17-11)6-7-13-10(16)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,12,15)(H,13,16)
• InChIKey: NBVXWMJQOBZJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248733
• PubChem SID: 162062652
• PubChem CID: 45032333

CALCULATED PROPERTIES

• Acid pKa: 14.116465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7125806
• LogD (pH = 7.4): 0.7125845
• Log P: 0.7125846
• Molar Refractivity: 68.177 cm^3
• Polarizability: 24.531881 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