5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide

C21H27BrN2O2S — CID 21289454

IUPAC5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide
SMILESCCSCCn1c(C)c(Br)c(=O)c(C(=O)Nc2c(C)cccc2CC)c1C
InChIInChI=1S/C21H27BrN2O2S/c1-6-16-10-8-9-13(3)19(16)23-21(26)17-14(4)24(11-12-27-7-2)15(5)18(22)20(17)25/h8-10H,6-7,11-12H2,1-5H3,(H,23,26)
InChIKeyNBEFYPGJMHXAOJ-UHFFFAOYSA-N
MW451.43 g/mol
LogP5.10
Rot. Bonds7

About 5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide

5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide (PubChem CID 21289454) has the molecular formula C21H27BrN2O2S and a molecular weight of 451.43 g/mol. Its IUPAC name is 5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide
PubChem CID21289454
Molecular FormulaC21H27BrN2O2S
Molecular Weight451.43 g/mol
Exact Mass450.10
IUPAC Name5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide
SMILESCCSCCn1c(C)c(Br)c(=O)c(C(=O)Nc2c(C)cccc2CC)c1C
InChIInChI=1S/C21H27BrN2O2S/c1-6-16-10-8-9-13(3)19(16)23-21(26)17-14(4)24(11-12-27-7-2)15(5)18(22)20(17)25/h8-10H,6-7,11-12H2,1-5H3,(H,23,26)
InChIKeyNBEFYPGJMHXAOJ-UHFFFAOYSA-N
XLogP5.10
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-butyl-6-ethyl-N-(2-ethyl-6-methylphenyl)-2,5-dimethyl-4-oxopyridine-3-carboxamide
CID 23040834
6-ethyl-N-(2-ethyl-6-methylphenyl)-1-hexyl-2,5-dimethyl-4-oxopyridine-3-carboxamide
CID 23040137
1-butyl-5,6-diethyl-N-(2-ethyl-6-methylphenyl)-2-methyl-4-oxopyridine-3-carboxamide
CID 23040511
N-(2,6-diethylphenyl)-2,5,6-trimethyl-4-oxo-1-pentylpyridine-3-carboxamide
CID 23037899
5-bromo-1-[(3-chlorophenyl)methyl]-N-(2,6-dimethylphenyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide
CID 21289430
5-chloro-N-(2,6-diethylphenyl)-2,6-dimethyl-4-oxo-1-propylpyridine-3-carboxamide
CID 21289349
5-bromo-N-(2,6-diethylphenyl)-2-(methoxymethyl)-1,6-dimethyl-4-oxopyridine-3-carboxamide
CID 23040318
N-(2-ethyl-6-methylphenyl)-1-hexyl-2,6-dimethyl-4-oxopyridine-3-carboxamide
CID 14156125
1-[(4-chlorophenyl)methyl]-N-(2-ethyl-6-methylphenyl)-5-fluoro-2,6-dimethyl-4-oxopyridine-3-carboxamide
CID 21289330
5-chloro-N-(2,6-dimethylphenyl)-1-hexyl-2,6-dimethyl-4-oxopyridine-3-carboxamide
CID 21289438
5-bromo-N-[2,6-di(propan-2-yl)phenyl]-2,6-dimethyl-4-oxo-1-(4-phenylbutyl)pyridine-3-carboxamide
CID 21289460
1-benzyl-N-(2,6-diethylphenyl)-6-ethyl-2,5-dimethyl-4-oxopyridine-3-carboxamide
CID 23040375

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide?
The IUPAC name of 5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide (CID 21289454) is 5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide?
The canonical SMILES for 5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide is CCSCCn1c(C)c(Br)c(=O)c(C(=O)Nc2c(C)cccc2CC)c1C.
What is the InChIKey of 5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide?
The InChIKey is NBEFYPGJMHXAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O2S/c1-6-16-10-8-9-13(3)19(16)23-21(26)17-14(4)24(11-12-27-7-2)15(5)18(22)20(17)25/h8-10H,6-7,11-12H2,1-5H3,(H,23,26).
What are the key properties of 5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide?
5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide has a molecular weight of 451.43 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-ethyl-6-methylphenyl)-1-(2-ethylsulfanylethyl)-2,6-dimethyl-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 21289454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).