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

C22H18BrFN6O6S — CID 58558230

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
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1ccc(CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C22H18BrFN6O6S/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/h1-6,11H,7-10,12H2,(H,25,27,31)
InChIKeyIVLPCFGLUFDMOV-UHFFFAOYSA-N
MW593.39 g/mol
LogP2.26
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

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 (PubChem CID 58558230) has the molecular formula C22H18BrFN6O6S and a molecular weight of 593.39 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.

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
PubChem CID58558230
Molecular FormulaC22H18BrFN6O6S
Molecular Weight593.39 g/mol
Exact Mass592.02
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
SMILESO=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1ccc(CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C22H18BrFN6O6S/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/h1-6,11H,7-10,12H2,(H,25,27,31)
InChIKeyIVLPCFGLUFDMOV-UHFFFAOYSA-N
XLogP2.26
TPSA153.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.39
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 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?
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 (CID 58558230) 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.
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?
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 is O=C(Nc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)c1ccc(CN2CCS(=O)(=O)CC2)cc1.
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?
The InChIKey is IVLPCFGLUFDMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN6O6S/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/h1-6,11H,7-10,12H2,(H,25,27,31).
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?
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 has a molecular weight of 593.39 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 58558230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).