1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

C28H25F3N6O5S — CID 155796170

IUPAC1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCS(=O)(=O)CC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C28H25F3N6O5S/c1-41-17-7-8-20-22(12-17)37(27(35-20)28(29,30)31)14-24(38)36-9-10-43(39,40)15-23(36)25-32-13-21(33-25)18-11-16-5-3-4-6-19(16)34-26(18)42-2/h3-8,11-13,23H,9-10,14-15H2,1-2H3,(H,32,33)
InChIKeyPJDCFRZGGXAYCA-UHFFFAOYSA-N
MW614.61 g/mol
LogP4.01
Rot. Bonds6

About 1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone

1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (PubChem CID 155796170) has the molecular formula C28H25F3N6O5S and a molecular weight of 614.61 g/mol. Its IUPAC name is 1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
PubChem CID155796170
Molecular FormulaC28H25F3N6O5S
Molecular Weight614.61 g/mol
Exact Mass614.16
IUPAC Name1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCS(=O)(=O)CC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1
InChIInChI=1S/C28H25F3N6O5S/c1-41-17-7-8-20-22(12-17)37(27(35-20)28(29,30)31)14-24(38)36-9-10-43(39,40)15-23(36)25-32-13-21(33-25)18-11-16-5-3-4-6-19(16)34-26(18)42-2/h3-8,11-13,23H,9-10,14-15H2,1-2H3,(H,32,33)
InChIKeyPJDCFRZGGXAYCA-UHFFFAOYSA-N
XLogP4.01
TPSA132.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The IUPAC name of 1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone (CID 155796170) is 1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone.
What is the SMILES notation for 1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The canonical SMILES for 1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCS(=O)(=O)CC3c3ncc(-c4cc5ccccc5nc4OC)[nH]3)c2c1.
What is the InChIKey of 1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
The InChIKey is PJDCFRZGGXAYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O5S/c1-41-17-7-8-20-22(12-17)37(27(35-20)28(29,30)31)14-24(38)36-9-10-43(39,40)15-23(36)25-32-13-21(33-25)18-11-16-5-3-4-6-19(16)34-26(18)42-2/h3-8,11-13,23H,9-10,14-15H2,1-2H3,(H,32,33).
What are the key properties of 1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone?
1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone has a molecular weight of 614.61 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-1,1-dioxo-1,4-thiazinan-4-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone is sourced from PubChem (CID 155796170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).