N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 602056
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: c1(C(=O)N2CC(CNC(=O)c3[nH]c4c(c3)cccc4)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C19H21N5O2S/c1-12-17(27-23-22-12)19(26)24-8-4-5-13(11-24)10-20-18(25)16-9-14-6-2-3-7-15(14)21-16/h2-3,6-7,9,13,21H,4-5,8,10-11H2,1H3,(H,20,25)
• InChIKey: HDONZNBUZVTSKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• Synonyms: N-({1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3706875
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5289046
• LogD (pH = 7.4): 1.5289007
• Log P: 1.5289049
• Molar Refractivity: 104.7827 cm^3
• Polarizability: 39.84215 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.78
• LOG S: -3.52
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 4