2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)acetamide

• ChemBase ID: 478220
• Molecular Formular: C13H13N5O2S2
• Molecular Mass: 335.40462
• Monoisotopic Mass: 335.05106668
• SMILES: s1c(nnc1N)SCC(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C(NC1CC(=O)Nc2c1cccc2)CSc1nnc(s1)N
• InChI: InChI=1S/C13H13N5O2S2/c14-12-17-18-13(22-12)21-6-11(20)16-9-5-10(19)15-8-4-2-1-3-7(8)9/h1-4,9H,5-6H2,(H2,14,17)(H,15,19)(H,16,20)
• InChIKey: RDTCCVQMLSTERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.671318
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.45975658
• LogD (pH = 7.4): 0.45975617
• Log P: 0.45975828
• Molar Refractivity: 88.0323 cm^3
• Polarizability: 32.038372 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.33
• LOG S: -2.78
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 4