2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide

C22H27FN3O2S+ — CID 8787483

IUPAC2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(SCC(=O)N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C22H26FN3O2S/c1-16-3-8-20(13-17(16)2)29-15-22(28)26-11-9-25(10-12-26)14-21(27)24-19-6-4-18(23)5-7-19/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,27)/p+1
InChIKeyGJKSKOWIRWUEAR-UHFFFAOYSA-O
MW416.54 g/mol
LogP1.90
Rot. Bonds6

About 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide

2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 8787483) has the molecular formula C22H27FN3O2S+ and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID8787483
Molecular FormulaC22H27FN3O2S+
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCc1ccc(SCC(=O)N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C22H26FN3O2S/c1-16-3-8-20(13-17(16)2)29-15-22(28)26-11-9-25(10-12-26)14-21(27)24-19-6-4-18(23)5-7-19/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,27)/p+1
InChIKeyGJKSKOWIRWUEAR-UHFFFAOYSA-O
XLogP1.90
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide
CID 8787586
N-(4-fluorophenyl)-2-[4-[3-(2-methylphenoxy)propanoyl]piperazin-1-ium-1-yl]acetamide
CID 9021946
2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8749252
2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9022112
2-[4-(5-ethyl-4-methylthiophene-2-carbonyl)piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9405097
N-(3,5-difluorophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 36553979
2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7419228
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704189
N-(4-fluorophenyl)-2-[4-[2-(2-propan-2-ylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9022044
2-[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]-N-(4-methylphenyl)acetamide
CID 8591261
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065
N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 6979251

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide (CID 8787483) is 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide is Cc1ccc(SCC(=O)N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)cc1C.
What is the InChIKey of 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is GJKSKOWIRWUEAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26FN3O2S/c1-16-3-8-20(13-17(16)2)29-15-22(28)26-11-9-25(10-12-26)14-21(27)24-19-6-4-18(23)5-7-19/h3-8,13H,9-12,14-15H2,1-2H3,(H,24,27)/p+1.
What are the key properties of 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide?
2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 416.54 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 8787483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).