2-(1-ethyl-3-oxopiperazin-2-yl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase ID: 618459
• Molecular Formular: C19H25N5O3S
• Molecular Mass: 403.4985
• Monoisotopic Mass: 403.16781069
• SMILES: c1(sc(nn1)CCOc1ccc(cc1)C)NC(=O)CC1C(=O)NCCN1CC
• Canonical SMILES: CCN1CCNC(=O)C1CC(=O)Nc1nnc(s1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C19H25N5O3S/c1-3-24-10-9-20-18(26)15(24)12-16(25)21-19-23-22-17(28-19)8-11-27-14-6-4-13(2)5-7-14/h4-7,15H,3,8-12H2,1-2H3,(H,20,26)(H,21,23,25)
• InChIKey: FHFYUOLBGYXJLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC Traditional name: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide
• Synonyms: 2-(1-ethyl-3-oxopiperazin-2-yl)-N-{5-[2-(4-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.413606
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.007503
• LogD (pH = 7.4): 1.4700286
• Log P: 1.481122
• Molar Refractivity: 109.3257 cm^3
• Polarizability: 40.8903 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.62
• LOG S: -4.38
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 8