2-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetamido]-N-(2-ethylphenyl)benzamide

• ChemBase ID: 593915
• Molecular Formular: C19H19N5O2S
• Molecular Mass: 381.45146
• Monoisotopic Mass: 381.12594587
• SMILES: s1c(nnc1N)CC(=O)Nc1c(C(=O)Nc2c(CC)cccc2)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)c1ccccc1NC(=O)Cc1nnc(s1)N
• InChI: InChI=1S/C19H19N5O2S/c1-2-12-7-3-5-9-14(12)22-18(26)13-8-4-6-10-15(13)21-16(25)11-17-23-24-19(20)27-17/h3-10H,2,11H2,1H3,(H2,20,24)(H,21,25)(H,22,26)
• InChIKey: XLSBGFOOLNODHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetamido]-N-(2-ethylphenyl)benzamide
• IUPAC Traditional name: 2-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetamido]-N-(2-ethylphenyl)benzamide
• Synonyms: 2-{[(5-amino-1,3,4-thiadiazol-2-yl)acetyl]amino}-N-(2-ethylphenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.339045
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.103083
• LogD (pH = 7.4): 3.103081
• Log P: 3.103086
• Molar Refractivity: 109.8007 cm^3
• Polarizability: 39.090733 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.21
• LOG S: -3.02
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 6