2-(2,5-dioxoimidazolidin-4-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase ID: 659961
• Molecular Formular: C16H17N5O4S
• Molecular Mass: 375.40228
• Monoisotopic Mass: 375.10012505
• SMILES: N1C(=O)NC(C1=O)CC(=O)Nc1sc(nn1)CCOc1cc(ccc1)C
• Canonical SMILES: O=C1NC(C(=O)N1)CC(=O)Nc1nnc(s1)CCOc1cccc(c1)C
• InChI: InChI=1S/C16H17N5O4S/c1-9-3-2-4-10(7-9)25-6-5-13-20-21-16(26-13)18-12(22)8-11-14(23)19-15(24)17-11/h2-4,7,11H,5-6,8H2,1H3,(H,18,21,22)(H2,17,19,23,24)
• InChIKey: HPTKFBCIBNLNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxoimidazolidin-4-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC Traditional name: 2-(2,5-dioxoimidazolidin-4-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide
• Synonyms: 2-(2,5-dioxoimidazolidin-4-yl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.525277
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.76069117
• LogD (pH = 7.4): 0.7575404
• Log P: 0.7607323
• Molar Refractivity: 94.8006 cm^3
• Polarizability: 35.170803 Å^3
• Polar Surface Area: 122.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.49
• LOG S: -2.36
• Polar Surface Area: 122.31 Å^2
• Rotatable Bonds: 7