N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(1,1-dioxo-1λ6-thiolan-3-yl)(prop-2-en-1-yl)amino]acetamide

• ChemBase ID: 674266
• Molecular Formular: C16H25N3O3S2
• Molecular Mass: 371.518
• Monoisotopic Mass: 371.13373368
• SMILES: S1(=O)(=O)CC(N(CC(=O)Nc2nc(cs2)C(C)(C)C)CC=C)CC1
• Canonical SMILES: C=CCN(C1CCS(=O)(=O)C1)CC(=O)Nc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C16H25N3O3S2/c1-5-7-19(12-6-8-24(21,22)11-12)9-14(20)18-15-17-13(10-23-15)16(2,3)4/h5,10,12H,1,6-9,11H2,2-4H3,(H,17,18,20)
• InChIKey: QEOSRKHFEYQKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(prop-2-en-1-yl)amino]acetamide
• IUPAC Traditional name: N-(4-tert-butyl-1,3-thiazol-2-yl)-2-[(1,1-dioxo-1λ^6-thiolan-3-yl)(prop-2-en-1-yl)amino]acetamide
• Synonyms: 2-[allyl(1,1-dioxidotetrahydro-3-thienyl)amino]-N-(4-tert-butyl-1,3-thiazol-2-yl)acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -3.61

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 10.6122265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8486037
• LogD (pH = 7.4): 1.8869686
• Log P: 1.8877375
• Molar Refractivity: 97.0393 cm^3
• Polarizability: 37.949764 Å^3
• Polar Surface Area: 79.37 Å^2