2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide

C16H22BrN3O2S — CID 78803723

IUPAC2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(C(=O)CSc2ccc(Br)cc2C)CC1
InChIInChI=1S/C16H22BrN3O2S/c1-12-9-13(17)3-4-14(12)23-11-16(22)20-7-5-19(6-8-20)10-15(21)18-2/h3-4,9H,5-8,10-11H2,1-2H3,(H,18,21)
InChIKeyLLJUTTVHULEZNH-UHFFFAOYSA-N
MW400.34 g/mol
LogP1.74
Rot. Bonds5

About 2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide

2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 78803723) has the molecular formula C16H22BrN3O2S and a molecular weight of 400.34 g/mol. Its IUPAC name is 2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide
PubChem CID78803723
Molecular FormulaC16H22BrN3O2S
Molecular Weight400.34 g/mol
Exact Mass399.06
IUPAC Name2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide
SMILESCNC(=O)CN1CCN(C(=O)CSc2ccc(Br)cc2C)CC1
InChIInChI=1S/C16H22BrN3O2S/c1-12-9-13(17)3-4-14(12)23-11-16(22)20-7-5-19(6-8-20)10-15(21)18-2/h3-4,9H,5-8,10-11H2,1-2H3,(H,18,21)
InChIKeyLLJUTTVHULEZNH-UHFFFAOYSA-N
XLogP1.74
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]piperidin-1-yl]-N-methylacetamide
CID 32522403
ethyl 4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazine-1-carboxylate
CID 55348247
2-(4-bromo-2-methylphenyl)sulfanyl-1-piperidin-1-ylethanone
CID 60634872
2-[4-[2-(2,5-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide
CID 8870925
2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-propylacetamide
CID 8786941
2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957029
2-(4-bromo-2-methylphenyl)sulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119539427
2-(4-bromo-2-methylphenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029886
[2-(methylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705420
2-[4-[2-(3,4-difluorophenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide
CID 8926504
2-(4-bromo-2-methylphenyl)sulfanyl-1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 35199477
2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 24670764

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide?
The IUPAC name of 2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide (CID 78803723) is 2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide?
The canonical SMILES for 2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide is CNC(=O)CN1CCN(C(=O)CSc2ccc(Br)cc2C)CC1.
What is the InChIKey of 2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide?
The InChIKey is LLJUTTVHULEZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2S/c1-12-9-13(17)3-4-14(12)23-11-16(22)20-7-5-19(6-8-20)10-15(21)18-2/h3-4,9H,5-8,10-11H2,1-2H3,(H,18,21).
What are the key properties of 2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide?
2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 400.34 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 78803723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).