2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

C22H26BrN3O2S — CID 24670764

IUPAC2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2ccc(Br)cc2)CC1
InChIInChI=1S/C22H26BrN3O2S/c1-16-4-3-5-17(2)22(16)24-20(27)14-25-10-12-26(13-11-25)21(28)15-29-19-8-6-18(23)7-9-19/h3-9H,10-15H2,1-2H3,(H,24,27)
InChIKeyCOWNWIOIUJTJLN-UHFFFAOYSA-N
MW476.44 g/mol
LogP3.94
Rot. Bonds6

About 2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (PubChem CID 24670764) has the molecular formula C22H26BrN3O2S and a molecular weight of 476.44 g/mol. Its IUPAC name is 2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
PubChem CID24670764
Molecular FormulaC22H26BrN3O2S
Molecular Weight476.44 g/mol
Exact Mass475.09
IUPAC Name2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
SMILESCc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2ccc(Br)cc2)CC1
InChIInChI=1S/C22H26BrN3O2S/c1-16-4-3-5-17(2)22(16)24-20(27)14-25-10-12-26(13-11-25)21(28)15-29-19-8-6-18(23)7-9-19/h3-9H,10-15H2,1-2H3,(H,24,27)
InChIKeyCOWNWIOIUJTJLN-UHFFFAOYSA-N
XLogP3.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 24674862
N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 8787509
[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 35520827
2-[4-[2-[(5-chloro-2-pyridinyl)sulfanyl]acetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 112815732
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]acetamide
CID 17498739
2-(4-bromophenyl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 39075000
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylpiperidin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 8557874
N-(2,6-dimethylphenyl)-2-[4-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 27929631
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761846
1-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-2-morpholin-4-ylethanone
CID 55496654
2-[4-(3-amino-3-phenylpropanoyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 119952764
2-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 17499455

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide (CID 24670764) is 2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)CSc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
The InChIKey is COWNWIOIUJTJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2S/c1-16-4-3-5-17(2)22(16)24-20(27)14-25-10-12-26(13-11-25)21(28)15-29-19-8-6-18(23)7-9-19/h3-9H,10-15H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide?
2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide has a molecular weight of 476.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromophenyl)sulfanylacetyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide is sourced from PubChem (CID 24670764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).