N-(1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 529437
• Molecular Formular: C13H21N3O3S3
• Molecular Mass: 363.51914
• Monoisotopic Mass: 363.07450455
• SMILES: S(=O)(=O)(NC1CCN(C(=O)Cc2nc(sc2)SCC)CC1)C
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C13H21N3O3S3/c1-3-20-13-14-11(9-21-13)8-12(17)16-6-4-10(5-7-16)15-22(2,18)19/h9-10,15H,3-8H2,1-2H3
• InChIKey: ZPTPVRINCGEQJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-(1-{2-[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}piperidin-4-yl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.524287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3865896
• LogD (pH = 7.4): 0.38657796
• Log P: 0.38660708
• Molar Refractivity: 89.2742 cm^3
• Polarizability: 35.494778 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.55
• LOG S: -3.18
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 5