1-{5-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine

• ChemBase ID: 442341
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(c(n2c(n1)scc2)CN1C(C=CC1)CCC)C(=O)N1CCCCC1
• Canonical SMILES: CCCC1C=CCN1Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H26N4OS/c1-2-7-15-8-6-11-22(15)14-16-17(20-19-23(16)12-13-25-19)18(24)21-9-4-3-5-10-21/h6,8,12-13,15H,2-5,7,9-11,14H2,1H3
• InChIKey: OTHUWEWWPINUSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine
• IUPAC Traditional name: 1-{5-[(2-propyl-2,5-dihydropyrrol-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine
• Synonyms: 6-(piperidin-1-ylcarbonyl)-5-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1123904
• LogD (pH = 7.4): 2.6662812
• Log P: 2.9282143
• Molar Refractivity: 114.4678 cm^3
• Polarizability: 38.582703 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -4.63
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 5