N-[1-(thian-4-yl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 619770
• Molecular Formular: C18H23N3OS2
• Molecular Mass: 361.52472
• Monoisotopic Mass: 361.12825437
• SMILES: C(=O)(c1cc2scnc2cc1)NC1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H23N3OS2/c22-18(13-1-2-16-17(11-13)24-12-19-16)20-14-3-7-21(8-4-14)15-5-9-23-10-6-15/h1-2,11-12,14-15H,3-10H2,(H,20,22)
• InChIKey: JXZYFDUDBAJEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(thian-4-yl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: N-[1-(thian-4-yl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide
• Synonyms: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.755247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.286328
• LogD (pH = 7.4): 0.083104156
• Log P: 2.0672545
• Molar Refractivity: 101.008 cm^3
• Polarizability: 40.004036 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -3.42
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3