1,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-indole-2-carboxamide

• ChemBase ID: 689693
• Molecular Formular: C17H20N4OS2
• Molecular Mass: 360.4969
• Monoisotopic Mass: 360.10785328
• SMILES: n1(c(cc2c1c(ccc2)C)C(=O)NCCCSc1sc(nn1)C)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C17H20N4OS2/c1-11-6-4-7-13-10-14(21(3)15(11)13)16(22)18-8-5-9-23-17-20-19-12(2)24-17/h4,6-7,10H,5,8-9H2,1-3H3,(H,18,22)
• InChIKey: RDKRVVGGYBAFCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: 1,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}indole-2-carboxamide
• Synonyms: 1,7-dimethyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.104769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7719007
• LogD (pH = 7.4): 2.7719033
• Log P: 2.7719033
• Molar Refractivity: 101.9427 cm^3
• Polarizability: 38.764523 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.36
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6