N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 675751
• Molecular Formular: C16H21N3O3S2
• Molecular Mass: 367.48624
• Monoisotopic Mass: 367.10243355
• SMILES: S(=O)(=O)(N1C(CCNC(=O)c2cc3scnc3cc2)CCCC1)C
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O3S2/c1-24(21,22)19-9-3-2-4-13(19)7-8-17-16(20)12-5-6-14-15(10-12)23-11-18-14/h5-6,10-11,13H,2-4,7-9H2,1H3,(H,17,20)
• InChIKey: CYORAMARRYEJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• Synonyms: N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.663873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8983839
• LogD (pH = 7.4): 0.89845777
• Log P: 0.8984587
• Molar Refractivity: 93.6727 cm^3
• Polarizability: 37.803246 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.18
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4