methyl 1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-2-carboxylate

• ChemBase ID: 718529
• Molecular Formular: C23H28N4O3S
• Molecular Mass: 440.55842
• Monoisotopic Mass: 440.18821178
• SMILES: c1(c(n2c(n1)scc2)CN1C(C(=O)OC)CCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COC(=O)C1CCCCN1Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H28N4O3S/c1-25(13-11-17-8-4-3-5-9-17)21(28)20-19(27-14-15-31-23(27)24-20)16-26-12-7-6-10-18(26)22(29)30-2/h3-5,8-9,14-15,18H,6-7,10-13,16H2,1-2H3
• InChIKey: GRUNDZJJWQTGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-2-carboxylate
• IUPAC Traditional name: methyl 1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine-2-carboxylate
• Synonyms: methyl 1-[(6-{[methyl(2-phenylethyl)amino]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.872249
• LogD (pH = 7.4): 3.035295
• Log P: 3.0378256
• Molar Refractivity: 132.541 cm^3
• Polarizability: 46.245186 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.85
• LOG S: -3.2
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7