N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide

C23H26BrN5O2S — CID 2958433

IUPACN-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(C)c1nnc(SCC(=O)Nc2c(C)cc(Br)cc2C)n1C
InChIInChI=1S/C23H26BrN5O2S/c1-13-8-6-7-9-18(13)22(31)25-16(4)21-27-28-23(29(21)5)32-12-19(30)26-20-14(2)10-17(24)11-15(20)3/h6-11,16H,12H2,1-5H3,(H,25,31)(H,26,30)
InChIKeyGSBMMVJZLVOQGK-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.72
Rot. Bonds7

About N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide

N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide (PubChem CID 2958433) has the molecular formula C23H26BrN5O2S and a molecular weight of 516.47 g/mol. Its IUPAC name is N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
PubChem CID2958433
Molecular FormulaC23H26BrN5O2S
Molecular Weight516.47 g/mol
Exact Mass515.10
IUPAC NameN-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(C)c1nnc(SCC(=O)Nc2c(C)cc(Br)cc2C)n1C
InChIInChI=1S/C23H26BrN5O2S/c1-13-8-6-7-9-18(13)22(31)25-16(4)21-27-28-23(29(21)5)32-12-19(30)26-20-14(2)10-17(24)11-15(20)3/h6-11,16H,12H2,1-5H3,(H,25,31)(H,26,30)
InChIKeyGSBMMVJZLVOQGK-UHFFFAOYSA-N
XLogP4.72
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126361321
N-[(1S)-1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126345147
N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]-2-chlorobenzamide
CID 126366568
N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 124548895
N-[(1S)-1-[5-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 124552222
N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 41245043
N-[(1R)-1-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126351103
N-[(1S)-1-[5-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 126348910
2-methyl-N-[(1R)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553244
2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553243
N-[1-[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide
CID 2948228
N-[(1R)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126181078

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The IUPAC name of N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide (CID 2958433) is N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The canonical SMILES for N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(C)c1nnc(SCC(=O)Nc2c(C)cc(Br)cc2C)n1C.
What is the InChIKey of N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
The InChIKey is GSBMMVJZLVOQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O2S/c1-13-8-6-7-9-18(13)22(31)25-16(4)21-27-28-23(29(21)5)32-12-19(30)26-20-14(2)10-17(24)11-15(20)3/h6-11,16H,12H2,1-5H3,(H,25,31)(H,26,30).
What are the key properties of N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide?
N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide has a molecular weight of 516.47 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 2958433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).