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

C22H26FN3O2S — CID 24657414

IUPAC2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCc1ccc(SCC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c(C)c1
InChIInChI=1S/C22H26FN3O2S/c1-16-6-7-20(17(2)12-16)29-15-22(28)26-10-8-25(9-11-26)14-21(27)24-19-5-3-4-18(23)13-19/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,27)
InChIKeyAXINZEVSGMMSQI-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.32
Rot. Bonds6

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

2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 24657414) has the molecular formula C22H26FN3O2S and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
PubChem CID24657414
Molecular FormulaC22H26FN3O2S
Molecular Weight415.53 g/mol
Exact Mass415.17
IUPAC Name2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
SMILESCc1ccc(SCC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c(C)c1
InChIInChI=1S/C22H26FN3O2S/c1-16-6-7-20(17(2)12-16)29-15-22(28)26-10-8-25(9-11-26)14-21(27)24-19-5-3-4-18(23)13-19/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,27)
InChIKeyAXINZEVSGMMSQI-UHFFFAOYSA-N
XLogP3.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 9020255
N-(3-fluorophenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 17449744
N-(3-fluorophenyl)-2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 9020277
2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-propylacetamide
CID 8786941
ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 2654273
N-(3-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 27855792
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 8730879
N-(3-fluorophenyl)-2-[4-[2-(4-methylpiperidin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 8558075
N-(3-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 9020103
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
2-[4-(2-cyclopentylacetyl)piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020123
N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9214347

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide (CID 24657414) is 2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide is Cc1ccc(SCC(=O)N2CCN(CC(=O)Nc3cccc(F)c3)CC2)c(C)c1.
What is the InChIKey of 2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
The InChIKey is AXINZEVSGMMSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2S/c1-16-6-7-20(17(2)12-16)29-15-22(28)26-10-8-25(9-11-26)14-21(27)24-19-5-3-4-18(23)13-19/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide?
2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 415.53 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,4-dimethylphenyl)sulfanylacetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 24657414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).