4-(2,4-dioxoimidazolidin-1-yl)-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide

• ChemBase ID: 317643
• Molecular Formular: C16H14N6O3S
• Molecular Mass: 370.38576
• Monoisotopic Mass: 370.08480934
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC(c2nc3n(c2)ncs3)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C16H14N6O3S/c1-9(12-6-22-16(19-12)26-8-17-22)18-14(24)10-2-4-11(5-3-10)21-7-13(23)20-15(21)25/h2-6,8-9H,7H2,1H3,(H,18,24)(H,20,23,25)
• InChIKey: NJENRCJHXOGYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dioxoimidazolidin-1-yl)-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide
• IUPAC Traditional name: 4-(2,4-dioxoimidazolidin-1-yl)-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)benzamide
• Synonyms: 4-(2,4-dioxo-1-imidazolidinyl)-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.68929994
• LogD (pH = 7.4): 0.68068916
• Log P: 0.68989104
• Molar Refractivity: 113.8309 cm^3
• Polarizability: 34.575325 Å^3
• Polar Surface Area: 108.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.17
• LOG S: -3.06
• Polar Surface Area: 108.7 Å^2
• Rotatable Bonds: 4