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

• ChemBase ID: 706073
• Molecular Formular: C16H19N5O2S
• Molecular Mass: 345.41936
• Monoisotopic Mass: 345.12594587
• SMILES: n1c(NC(=O)N2C(C(=O)N(CC2)CC)C)snc1c1ccccc1
• Canonical SMILES: CCN1CCN(C(C1=O)C)C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C16H19N5O2S/c1-3-20-9-10-21(11(2)14(20)22)16(23)18-15-17-13(19-24-15)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,17,18,19,23)
• InChIKey: ZWUMABOMNIXVQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.1948185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6586444
• LogD (pH = 7.4): 2.6579819
• Log P: 2.6586537
• Molar Refractivity: 104.2709 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: 3.18
• LOG S: -4.44
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3