3-[methyl({[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 431742
• Molecular Formular: C16H19N5O2S2
• Molecular Mass: 377.48436
• Monoisotopic Mass: 377.09801687
• SMILES: S1(=O)(=O)CC(N(Cc2n(ncn2)c2cc3sc(nc3cc2)C)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1ncnn1c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C16H19N5O2S2/c1-11-19-14-4-3-12(7-15(14)24-11)21-16(17-10-18-21)8-20(2)13-5-6-25(22,23)9-13/h3-4,7,10,13H,5-6,8-9H2,1-2H3
• InChIKey: LJVXAGIBPADQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl({[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[methyl({[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• Synonyms: (1,1-dioxidotetrahydro-3-thienyl)methyl{[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.36311945
• LogD (pH = 7.4): 0.42957294
• Log P: 0.4304822
• Molar Refractivity: 97.5259 cm^3
• Polarizability: 39.59748 Å^3
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.86
• LOG S: -1.68
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 4