N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3-{imidazo[1,2-a]pyridin-2-yl}propanamide

• ChemBase ID: 854762
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: S1(=O)(=O)CC(N(C(=O)CCc2nc3n(c2)cccc3)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)C(=O)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C16H21N3O3S/c1-2-19(14-8-10-23(21,22)12-14)16(20)7-6-13-11-18-9-4-3-5-15(18)17-13/h3-5,9,11,14H,2,6-8,10,12H2,1H3
• InChIKey: TYRYARPYTWYMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-3-imidazo[1,2-a]pyridin-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2462937
• LogD (pH = 7.4): -0.53428847
• Log P: -0.5069166
• Molar Refractivity: 88.3364 cm^3
• Polarizability: 34.544754 Å^3
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.03
• LOG S: -2.98
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 5