N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 838866
• Molecular Formular: C23H33N3O2S2
• Molecular Mass: 447.65702
• Monoisotopic Mass: 447.20141931
• SMILES: c1(nc(sc1)SC)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1csc(n1)SC)CC(C)C
• InChI: InChI=1S/C23H33N3O2S2/c1-17(2)13-26(22(27)20-16-30-23(24-20)29-4)14-18-9-11-25(12-10-18)15-19-7-5-6-8-21(19)28-3/h5-8,16-18H,9-15H2,1-4H3
• InChIKey: YUHHGIVGWXCROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-2-(methylthio)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.133156
• LogD (pH = 7.4): 3.8979073
• Log P: 4.9268603
• Molar Refractivity: 127.0875 cm^3
• Polarizability: 49.03062 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.33
• LOG S: -3.88
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6