N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 326969
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc2c(nsn2)cc1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C18H25N5O2S/c1-18(2,3)11-23-7-6-19-17(25)15(23)9-16(24)20-10-12-4-5-13-14(8-12)22-26-21-13/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,19,25)(H,20,24)
• InChIKey: VQFWVBONHDKLJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.216031
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.033895142
• LogD (pH = 7.4): 1.5013119
• Log P: 1.7474532
• Molar Refractivity: 101.3081 cm^3
• Polarizability: 40.1095 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.85
• LOG S: -1.35
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6