2-ethyl-4-methyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

• ChemBase ID: 665464
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: n1c(NC(=O)N2C(C(=O)N(CC2)C)CC)snc1c1ccccc1
• Canonical SMILES: CCC1C(=O)N(C)CCN1C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C16H19N5O2S/c1-3-12-14(22)20(2)9-10-21(12)16(23)18-15-17-13(19-24-15)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3,(H,17,18,19,23)
• InChIKey: PLGTTZFYBKETIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.194332
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8020692
• LogD (pH = 7.4): 2.8014061
• Log P: 2.8020787
• Molar Refractivity: 104.0463 cm^3
• Polarizability: 35.116734 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.29
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3