methyl 1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-2-carboxylate

• ChemBase ID: 446220
• Molecular Formular: C19H18ClN3O3S
• Molecular Mass: 403.88252
• Monoisotopic Mass: 403.07574013
• SMILES: c1(n2c(nc(c2)c2cc(Cl)ccc2)sc1)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl
• InChI: InChI=1S/C19H18ClN3O3S/c1-26-18(25)15-7-2-3-8-22(15)17(24)16-11-27-19-21-14(10-23(16)19)12-5-4-6-13(20)9-12/h4-6,9-11,15H,2-3,7-8H2,1H3
• InChIKey: XASJGLLWTNHYGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3329983
• LogD (pH = 7.4): 3.3345447
• Log P: 3.3345644
• Molar Refractivity: 114.5717 cm^3
• Polarizability: 40.598743 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.9
• LOG S: -6.05
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3