2-(4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide

• ChemBase ID: 627350
• Molecular Formular: C21H32N6O2S
• Molecular Mass: 432.58278
• Monoisotopic Mass: 432.23074529
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(CC(=O)NC(C)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H32N6O2S/c1-16(2)22-18(28)15-25-10-8-24(9-11-25)14-17-19(23-21-27(17)12-13-30-21)20(29)26-6-4-3-5-7-26/h12-13,16H,3-11,14-15H2,1-2H3,(H,22,28)
• InChIKey: YWHJBEFXIJPIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazin-1-yl)-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-isopropyl-2-(4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazin-1-yl)acetamide
• Synonyms: N-isopropyl-2-(4-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.220179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.38307688
• LogD (pH = 7.4): 0.64649856
• Log P: 0.7040768
• Molar Refractivity: 130.5954 cm^3
• Polarizability: 45.27411 Å^3
• Polar Surface Area: 73.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.38
• LOG S: -1.87
• Polar Surface Area: 73.19 Å^2
• Rotatable Bonds: 5