N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide

• ChemBase ID: 313343
• Molecular Formular: C25H23ClN4O2S2
• Molecular Mass: 511.05872
• Monoisotopic Mass: 510.09509568
• SMILES: n1c(c(CN(C(=O)c2nsnc2)CC2OCCC2)cc2c1cc(SC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cnsn1)CC1CCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H23ClN4O2S2/c1-33-21-9-6-17-11-18(24(28-22(17)12-21)16-4-7-19(26)8-5-16)14-30(15-20-3-2-10-32-20)25(31)23-13-27-34-29-23/h4-9,11-13,20H,2-3,10,14-15H2,1H3
• InChIKey: MSMDCHWZRIITEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• IUPAC Traditional name: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,2,5-thiadiazole-3-carboxamide
• Synonyms: N-{[2-(4-chlorophenyl)-7-(methylthio)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,2,5-thiadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.603658
• LogD (pH = 7.4): 5.6055703
• Log P: 5.6055946
• Molar Refractivity: 138.4505 cm^3
• Polarizability: 55.02404 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 5.61
• LOG S: -5.91
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 6