1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase ID: 688968
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H21N5OS/c1-20-9-7-18-15(20)6-5-13-4-2-3-8-22(13)16(23)14-12-21-10-11-24-17(21)19-14/h7,9-13H,2-6,8H2,1H3
• InChIKey: ONEVOFFEXLQYIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• Synonyms: 6-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}carbonyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0822626
• LogD (pH = 7.4): 1.7772137
• Log P: 1.8157463
• Molar Refractivity: 105.0699 cm^3
• Polarizability: 35.181156 Å^3
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.82
• LOG S: -3.26
• Polar Surface Area: 55.43 Å^2
• Rotatable Bonds: 4