2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

• ChemBase ID: 675017
• Molecular Formular: C17H21N5OS2
• Molecular Mass: 375.51154
• Monoisotopic Mass: 375.11875232
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CSc1sc(nn1)N)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CSc1nnc(s1)N)C
• InChI: InChI=1S/C17H21N5OS2/c1-4-13-10(3)12-6-9(2)5-11(15(12)20-13)7-19-14(23)8-24-17-22-21-16(18)25-17/h5-6,20H,4,7-8H2,1-3H3,(H2,18,21)(H,19,23)
• InChIKey: FYEYRDRRUIRCKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide
• Synonyms: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.330381
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.071626
• LogD (pH = 7.4): 3.0716276
• Log P: 3.0716276
• Molar Refractivity: 106.2014 cm^3
• Polarizability: 40.109787 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.47
• LOG S: -4.89
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6