1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-[2-(1H-pyrrol-1-yl)ethyl]piperazine

• ChemBase ID: 704556
• Molecular Formular: C16H19N5OS
• Molecular Mass: 329.41996
• Monoisotopic Mass: 329.13103125
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCN(CC1)CCn1cccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)N1CCN(CC1)CCn1cccc1
• InChI: InChI=1S/C16H19N5OS/c22-15(14-13-21-11-12-23-16(21)17-14)20-9-7-19(8-10-20)6-5-18-3-1-2-4-18/h1-4,11-13H,5-10H2
• InChIKey: PKNGHINRFMGHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08692655
• LogD (pH = 7.4): 1.2818625
• Log P: 1.4294941
• Molar Refractivity: 101.8068 cm^3
• Polarizability: 33.90897 Å^3
• Polar Surface Area: 45.78 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: 1.97
• LOG S: -3.29
• Polar Surface Area: 45.78 Å^2
• Rotatable Bonds: 4