N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-methyl-1H-indol-1-yl)propanamide

• ChemBase ID: 835066
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c12nc(cn1CCS2)CNC(=O)CCn1c(cc2c1cccc2)C
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C18H20N4OS/c1-13-10-14-4-2-3-5-16(14)22(13)7-6-17(23)19-11-15-12-21-8-9-24-18(21)20-15/h2-5,10,12H,6-9,11H2,1H3,(H,19,23)
• InChIKey: RREJWZVERZQKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-methyl-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-methylindol-1-yl)propanamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(2-methyl-1H-indol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.414499
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3773224
• LogD (pH = 7.4): 2.4188251
• Log P: 2.4193826
• Molar Refractivity: 97.1021 cm^3
• Polarizability: 38.215233 Å^3
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -3.9
• Polar Surface Area: 51.85 Å^2
• Rotatable Bonds: 5