3-[2-(5-amino-1,3,4-thiadiazol-2-yl)acetamido]-N-tert-butyl-2-methylbenzamide

• ChemBase ID: 530094
• Molecular Formular: C16H21N5O2S
• Molecular Mass: 347.43524
• Monoisotopic Mass: 347.14159594
• SMILES: s1c(nnc1N)CC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(Cc1nnc(s1)N)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C16H21N5O2S/c1-9-10(14(23)19-16(2,3)4)6-5-7-11(9)18-12(22)8-13-20-21-15(17)24-13/h5-7H,8H2,1-4H3,(H2,17,21)(H,18,22)(H,19,23)
• InChIKey: AVKAYFMLGLLWJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.543018
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6949052
• LogD (pH = 7.4): 1.6949081
• Log P: 1.6949084
• Molar Refractivity: 97.4469 cm^3
• Polarizability: 34.875496 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.29
• LOG S: -2.8
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 5