N-({7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 557136
• Molecular Formular: C28H30FN5O3S
• Molecular Mass: 535.6329032
• Monoisotopic Mass: 535.20533907
• SMILES: c1(c(CN(C(=O)c2scnc2)CCOC)cc2c(n1)cc(cc2)F)N1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: COCCN(C(=O)c1scnc1)Cc1cc2ccc(cc2nc1N1CCN(CC1)c1cccc(c1)OC)F
• InChI: InChI=1S/C28H30FN5O3S/c1-36-13-12-34(28(35)26-17-30-19-38-26)18-21-14-20-6-7-22(29)15-25(20)31-27(21)33-10-8-32(9-11-33)23-4-3-5-24(16-23)37-2/h3-7,14-17,19H,8-13,18H2,1-2H3
• InChIKey: UTOWCCKIYGPDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-({7-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]quinolin-3-yl}methyl)-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-({7-fluoro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-quinolinyl}methyl)-N-(2-methoxyethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.223426
• LogD (pH = 7.4): 4.321977
• Log P: 4.323395
• Molar Refractivity: 147.47 cm^3
• Polarizability: 55.912025 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.24
• LOG S: -5.64
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7