N-[2-(azepan-1-yl)ethyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-(propan-2-yl)acetamide

• ChemBase ID: 658822
• Molecular Formular: C18H28N4OS
• Molecular Mass: 348.50612
• Monoisotopic Mass: 348.19838254
• SMILES: c12nc(CC(=O)N(CCN3CCCCCC3)C(C)C)cn1ccs2
• Canonical SMILES: CC(N(C(=O)Cc1cn2c(n1)scc2)CCN1CCCCCC1)C
• InChI: InChI=1S/C18H28N4OS/c1-15(2)22(10-9-20-7-5-3-4-6-8-20)17(23)13-16-14-21-11-12-24-18(21)19-16/h11-12,14-15H,3-10,13H2,1-2H3
• InChIKey: QVWQHNQQAKDUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)ethyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)ethyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}-N-isopropylacetamide
• Synonyms: N-(2-azepan-1-ylethyl)-2-imidazo[2,1-b][1,3]thiazol-6-yl-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.66164327
• LogD (pH = 7.4): 0.9459593
• Log P: 2.5442212
• Molar Refractivity: 109.9931 cm^3
• Polarizability: 37.917477 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -4.36
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 6