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

• ChemBase ID: 57896
• Molecular Formular: C11H11ClN4OS
• Molecular Mass: 282.74924
• Monoisotopic Mass: 282.03420967
• SMILES: s1c(nnc1CCNC(=O)c1c(Cl)cccc1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1ccccc1Cl
• InChI: InChI=1S/C11H11ClN4OS/c12-8-4-2-1-3-7(8)10(17)14-6-5-9-15-16-11(13)18-9/h1-4H,5-6H2,(H2,13,16)(H,14,17)
• InChIKey: WQUYYECWSUHRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248740
• PubChem SID: 162062659
• PubChem CID: 45032334

CALCULATED PROPERTIES

• Acid pKa: 13.502873
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3166254
• LogD (pH = 7.4): 1.3166289
• Log P: 1.3166293
• Molar Refractivity: 72.9818 cm^3
• Polarizability: 26.479673 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