N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 841897
• Molecular Formular: C17H19N5OS3
• Molecular Mass: 405.56066
• Monoisotopic Mass: 405.07517325
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CSc2sc(nn2)C)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CSc1nnc(s1)C
• InChI: InChI=1S/C17H19N5OS3/c1-11-20-21-17(25-11)24-10-15(23)18-12-5-4-8-22(9-12)16-19-13-6-2-3-7-14(13)26-16/h2-3,6-7,12H,4-5,8-10H2,1H3,(H,18,23)
• InChIKey: LEBYTVLZHNXIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.602846
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.966551
• LogD (pH = 7.4): 2.967006
• Log P: 2.967012
• Molar Refractivity: 107.286 cm^3
• Polarizability: 41.49695 Å^3
• Polar Surface Area: 71.01 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: 2.72
• LOG S: -5.92
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5