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

• ChemBase ID: 742519
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: C1(C(=O)N)CN(CCNC(=O)c2cc3scnc3cc2)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C16H20N4O2S/c17-15(21)12-2-1-6-20(9-12)7-5-18-16(22)11-3-4-13-14(8-11)23-10-19-13/h3-4,8,10,12H,1-2,5-7,9H2,(H2,17,21)(H,18,22)
• InChIKey: OEFPHTUTPGFDQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9831778
• LogD (pH = 7.4): -0.20922205
• Log P: 0.62850815
• Molar Refractivity: 89.173 cm^3
• Polarizability: 35.205536 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.39
• LOG S: -2.6
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5