N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid

C24H19BrF4N6O8S — CID 67435775

IUPACN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1ccc(CN2CCS(=O)(=O)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18BrFN6O6S.C2HF3O2/c23-16-11-15(5-6-17(16)24)30-20(28-35-22(30)32)18-19(27-36-26-18)25-21(31)14-3-1-13(2-4-14)12-29-7-9-37(33,34)10-8-29;3-2(4,5)1(6)7/h1-6,11H,7-10,12H2,(H,25,27,31);(H,6,7)
InChIKeyRDIBVSRETRHGBH-UHFFFAOYSA-N
MW707.41 g/mol
LogP2.89
Rot. Bonds6

About N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid

N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 67435775) has the molecular formula C24H19BrF4N6O8S and a molecular weight of 707.41 g/mol. Its IUPAC name is N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID67435775
Molecular FormulaC24H19BrF4N6O8S
Molecular Weight707.41 g/mol
Exact Mass706.01
IUPAC NameN-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1ccc(CN2CCS(=O)(=O)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18BrFN6O6S.C2HF3O2/c23-16-11-15(5-6-17(16)24)30-20(28-35-22(30)32)18-19(27-36-26-18)25-21(31)14-3-1-13(2-4-14)12-29-7-9-37(33,34)10-8-29;3-2(4,5)1(6)7/h1-6,11H,7-10,12H2,(H,25,27,31);(H,6,7)
InChIKeyRDIBVSRETRHGBH-UHFFFAOYSA-N
XLogP2.89
TPSA190.73 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid (CID 67435775) is N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid is O=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1ccc(CN2CCS(=O)(=O)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is RDIBVSRETRHGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN6O6S.C2HF3O2/c23-16-11-15(5-6-17(16)24)30-20(28-35-22(30)32)18-19(27-36-26-18)25-21(31)14-3-1-13(2-4-14)12-29-7-9-37(33,34)10-8-29;3-2(4,5)1(6)7/h1-6,11H,7-10,12H2,(H,25,27,31);(H,6,7).
What are the key properties of N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid?
N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 707.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67435775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).