1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(2-methoxyethyl)piperazine

• ChemBase ID: 585613
• Molecular Formular: C19H21FN4O2S
• Molecular Mass: 388.4590432
• Monoisotopic Mass: 388.13692515
• SMILES: n12c(C(=O)N3CCN(CC3)CCOC)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C19H21FN4O2S/c1-26-10-9-22-5-7-23(8-6-22)18(25)17-13-27-19-21-16(12-24(17)19)14-3-2-4-15(20)11-14/h2-4,11-13H,5-10H2,1H3
• InChIKey: ZYYMHQHIGOXUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(2-methoxyethyl)piperazine
• IUPAC Traditional name: 1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(2-methoxyethyl)piperazine
• Synonyms: 6-(3-fluorophenyl)-3-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8642823
• LogD (pH = 7.4): 1.9247504
• Log P: 1.9871659
• Molar Refractivity: 114.3359 cm^3
• Polarizability: 39.826847 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.68
• LOG S: -3.18
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4