N-(2-methoxyphenyl)-3-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}formamido)propanamide

• ChemBase ID: 426323
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCCC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)CCNC(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C17H18N4O3S/c1-11-15(21-9-10-25-17(21)19-11)16(23)18-8-7-14(22)20-12-5-3-4-6-13(12)24-2/h3-6,9-10H,7-8H2,1-2H3,(H,18,23)(H,20,22)
• InChIKey: TXDAYZZRNAGMJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-3-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}formamido)propanamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-3-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}formamido)propanamide
• Synonyms: N-{3-[(2-methoxyphenyl)amino]-3-oxopropyl}-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4502735
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9096999
• LogD (pH = 7.4): 0.9105505
• Log P: 0.9105651
• Molar Refractivity: 107.481 cm^3
• Polarizability: 35.4853 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.29
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6