3-{[(1,1-dioxo-1λ6-thiolan-3-yl)(ethyl)amino]methyl}-N-(1,3-thiazol-2-yl)benzamide

• ChemBase ID: 317387
• Molecular Formular: C17H21N3O3S2
• Molecular Mass: 379.49694
• Monoisotopic Mass: 379.10243355
• SMILES: S1(=O)(=O)CC(N(Cc2cc(C(=O)Nc3nccs3)ccc2)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1cccc(c1)C(=O)Nc1nccs1
• InChI: InChI=1S/C17H21N3O3S2/c1-2-20(15-6-9-25(22,23)12-15)11-13-4-3-5-14(10-13)16(21)19-17-18-7-8-24-17/h3-5,7-8,10,15H,2,6,9,11-12H2,1H3,(H,18,19,21)
• InChIKey: UESMUYUHPZWRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}-N-(1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 3-{[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)amino]methyl}-N-(1,3-thiazol-2-yl)benzamide
• Synonyms: 3-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-N-1,3-thiazol-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.153273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5275152
• LogD (pH = 7.4): 1.4441915
• Log P: 1.4864618
• Molar Refractivity: 100.1155 cm^3
• Polarizability: 38.622658 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -2.92
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6