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

• ChemBase ID: 316997
• Molecular Formular: C17H18N4OS3
• Molecular Mass: 390.54602
• Monoisotopic Mass: 390.06427422
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2nc(sc2)SC)CCC1
• Canonical SMILES: CSc1scc(n1)C(=O)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H18N4OS3/c1-23-17-20-13(10-24-17)15(22)18-11-5-4-8-21(9-11)16-19-12-6-2-3-7-14(12)25-16/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,18,22)
• InChIKey: KKQJGHLWEPUQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.347999
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.604019
• LogD (pH = 7.4): 4.6044717
• Log P: 4.604478
• Molar Refractivity: 103.3745 cm^3
• Polarizability: 40.376923 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.49
• LOG S: -6.47
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3