2-(2,4-dioxoimidazolidin-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 601648
• Molecular Formular: C12H17N5O3S
• Molecular Mass: 311.36008
• Monoisotopic Mass: 311.10521043
• SMILES: C1(=O)NC(=O)CN1CC(=O)Nc1sc(nn1)C(CCC)C
• Canonical SMILES: CC(c1nnc(s1)NC(=O)CN1CC(=O)NC1=O)CCC
• InChI: InChI=1S/C12H17N5O3S/c1-3-4-7(2)10-15-16-11(21-10)13-8(18)5-17-6-9(19)14-12(17)20/h7H,3-6H2,1-2H3,(H,13,16,18)(H,14,19,20)
• InChIKey: FMVLOTYISKOUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxoimidazolidin-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-(2,4-dioxoimidazolidin-1-yl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-(2,4-dioxoimidazolidin-1-yl)-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.534372
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.40072075
• LogD (pH = 7.4): 0.3976402
• Log P: 0.40076107
• Molar Refractivity: 77.9533 cm^3
• Polarizability: 28.687038 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.02
• LOG S: -2.34
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 6