3-({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)-2-methylbenzamide

• ChemBase ID: 487569
• Molecular Formular: C15H20N6O3S
• Molecular Mass: 364.4227
• Monoisotopic Mass: 364.13175953
• SMILES: s1c(nnc1CNC(=O)Nc1c(c(C(=O)NCCOC)ccc1)C)N
• Canonical SMILES: Cc1c(NC(=O)NCc2nnc(s2)N)cccc1C(=O)NCCOC
• InChI: InChI=1S/C15H20N6O3S/c1-9-10(13(22)17-6-7-24-2)4-3-5-11(9)19-15(23)18-8-12-20-21-14(16)25-12/h3-5H,6-8H2,1-2H3,(H2,16,21)(H,17,22)(H2,18,19,23)
• InChIKey: FIWYKNAXZUTMDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)-2-methylbenzamide
• IUPAC Traditional name: 3-({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]carbamoyl}amino)-N-(2-methoxyethyl)-2-methylbenzamide
• Synonyms: 3-[({[(5-amino-1,3,4-thiadiazol-2-yl)methyl]amino}carbonyl)amino]-N-(2-methoxyethyl)-2-methylbenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.45
• Polar Surface Area: 131.26 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 4
• Log P: 0.33

JChem

• Molar Refractivity: 97.9987 cm^3
• Polarizability: 34.944057 Å^3
• Polar Surface Area: 131.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.309554
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.069855995
• LogD (pH = 7.4): 0.06985812
• Log P: 0.06985866