1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(propan-2-yl)piperazine

• ChemBase ID: 825939
• Molecular Formular: C19H21ClN4OS
• Molecular Mass: 388.91424
• Monoisotopic Mass: 388.11245999
• SMILES: n12c(C(=O)N3CCN(CC3)C(C)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cn2c(n1)scc2C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H21ClN4OS/c1-13(2)22-7-9-23(10-8-22)18(25)17-12-26-19-21-16(11-24(17)19)14-3-5-15(20)6-4-14/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: MEGMNQFVKYQZDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-(propan-2-yl)piperazine
• IUPAC Traditional name: 1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-4-isopropylpiperazine
• Synonyms: 6-(4-chlorophenyl)-3-[(4-isopropyl-1-piperazinyl)carbonyl]imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5604777
• LogD (pH = 7.4): 3.05442
• Log P: 3.2688673
• Molar Refractivity: 117.0482 cm^3
• Polarizability: 41.31819 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.04
• LOG S: -4.4
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2