2-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 641552
• Molecular Formular: C11H17N5O2S
• Molecular Mass: 283.34998
• Monoisotopic Mass: 283.11029581
• SMILES: N1(C(=O)Nc2nc(ns2)C)C(C(=O)N(CC1)C)CC
• Canonical SMILES: CCC1N(CCN(C1=O)C)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C11H17N5O2S/c1-4-8-9(17)15(3)5-6-16(8)11(18)13-10-12-7(2)14-19-10/h8H,4-6H2,1-3H3,(H,12,13,14,18)
• InChIKey: HMVDUKZZGRTUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: 2-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide
• Synonyms: 2-ethyl-4-methyl-N-(3-methyl-1,2,4-thiadiazol-5-yl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.209355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9587251
• LogD (pH = 7.4): 0.95808935
• Log P: 0.95873916
• Molar Refractivity: 73.2596 cm^3
• Polarizability: 26.717344 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.47
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2