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

• ChemBase ID: 614309
• Molecular Formular: C15H15N5OS2
• Molecular Mass: 345.4425
• Monoisotopic Mass: 345.07180213
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2nnsc2)CCC1
• Canonical SMILES: O=C(c1csnn1)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C15H15N5OS2/c21-14(12-9-22-19-18-12)16-10-4-3-7-20(8-10)15-17-11-5-1-2-6-13(11)23-15/h1-2,5-6,9-10H,3-4,7-8H2,(H,16,21)
• InChIKey: WPHUBZBRMZBAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.716247
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2214966
• LogD (pH = 7.4): 3.221931
• Log P: 3.2219553
• Molar Refractivity: 90.2319 cm^3
• Polarizability: 34.6406 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: 2.64
• LOG S: -4.87
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3