N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 561825
• Molecular Formular: C16H17N5OS2
• Molecular Mass: 359.46908
• Monoisotopic Mass: 359.08745219
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2c(nns2)C)CCC1
• Canonical SMILES: O=C(c1snnc1C)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H17N5OS2/c1-10-14(24-20-19-10)15(22)17-11-5-4-8-21(9-11)16-18-12-6-2-3-7-13(12)23-16/h2-3,6-7,11H,4-5,8-9H2,1H3,(H,17,22)
• InChIKey: SJAZRAGXAMISTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.622512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.099453
• LogD (pH = 7.4): 3.0996785
• Log P: 3.0999146
• Molar Refractivity: 94.9795 cm^3
• Polarizability: 36.397053 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -5.31
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3