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

• ChemBase ID: 57891
• Molecular Formular: C11H11BrN4OS
• Molecular Mass: 327.20024
• Monoisotopic Mass: 325.98369399
• SMILES: s1c(nnc1CCNC(=O)c1cc(Br)ccc1)N
• Canonical SMILES: Brc1cccc(c1)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C11H11BrN4OS/c12-8-3-1-2-7(6-8)10(17)14-5-4-9-15-16-11(13)18-9/h1-3,6H,4-5H2,(H2,13,16)(H,14,17)
• InChIKey: GKUWPXFDYSIXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248735
• PubChem SID: 162062654
• PubChem CID: 45032340

CALCULATED PROPERTIES

• Acid pKa: 14.053321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4813333
• LogD (pH = 7.4): 1.4813371
• Log P: 1.4813372
• Molar Refractivity: 75.7998 cm^3
• Polarizability: 27.462093 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