N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 329723
• Molecular Formular: C14H15N5OS
• Molecular Mass: 301.3668
• Monoisotopic Mass: 301.09973113
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCCc1sc(nn1)N
• Canonical SMILES: Nc1nnc(s1)CCNC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C14H15N5OS/c1-19-10-5-3-2-4-9(10)8-11(19)13(20)16-7-6-12-17-18-14(15)21-12/h2-5,8H,6-7H2,1H3,(H2,15,18)(H,16,20)
• InChIKey: RQLWDVPLUAGMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-methylindole-2-carboxamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168886
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9550199
• LogD (pH = 7.4): 0.9550237
• Log P: 0.9550238
• Molar Refractivity: 84.0377 cm^3
• Polarizability: 31.460154 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.74
• LOG S: -2.03
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4