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

• ChemBase ID: 57893
• Molecular Formular: C13H16N4O3S
• Molecular Mass: 308.35614
• Monoisotopic Mass: 308.09431139
• SMILES: s1c(nnc1CCNC(=O)c1cc(cc(c1)OC)OC)N
• Canonical SMILES: COc1cc(cc(c1)OC)C(=O)NCCc1nnc(s1)N
• InChI: InChI=1S/C13H16N4O3S/c1-19-9-5-8(6-10(7-9)20-2)12(18)15-4-3-11-16-17-13(14)21-11/h5-7H,3-4H2,1-2H3,(H2,14,17)(H,15,18)
• InChIKey: MSDUPAXRGJESIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13248737
• PubChem SID: 162062656
• PubChem CID: 45032341

CALCULATED PROPERTIES

• Acid pKa: 13.89604
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.39723814
• LogD (pH = 7.4): 0.39724192
• Log P: 0.3972421
• Molar Refractivity: 81.1034 cm^3
• Polarizability: 29.631826 Å^3
• Polar Surface Area: 99.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false