2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide

C22H27N3O2S — CID 31348719

IUPAC2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide
SMILESCc1ccc(SCCC(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-18-7-9-20(10-8-18)28-16-11-22(27)25-14-12-24(13-15-25)17-21(26)23-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3,(H,23,26)
InChIKeyYHCCZQLHKRRUGL-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.26
Rot. Bonds7

About 2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide

2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide (PubChem CID 31348719) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide
PubChem CID31348719
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide
SMILESCc1ccc(SCCC(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O2S/c1-18-7-9-20(10-8-18)28-16-11-22(27)25-14-12-24(13-15-25)17-21(26)23-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3,(H,23,26)
InChIKeyYHCCZQLHKRRUGL-UHFFFAOYSA-N
XLogP3.26
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]-N-phenylacetamide
CID 33150190
2-[4-[4-(4-methylphenyl)-4-oxobutanoyl]piperazin-1-yl]-N-phenylacetamide
CID 31149030
2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 31150970
2-[4-(4-methylpentanoyl)piperazin-1-yl]-N-phenylacetamide
CID 37280943
2-[4-(4-oxo-4-phenylbutanoyl)piperazin-1-yl]-N-phenylacetamide
CID 34435067
N-(2,6-dimethylphenyl)-2-[4-[2-(4-methylphenyl)sulfanylacetyl]piperazin-1-yl]acetamide
CID 24674862
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-N-phenylacetamide
CID 31149436
2-(4-acetylpiperazin-1-yl)-N-(4-methylphenyl)acetamide
CID 2697560
2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 60503858
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 55364420
2-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30863583
N-(4-methylphenyl)-2-[4-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]piperazin-1-yl]acetamide
CID 30722668

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide (CID 31348719) is 2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide is Cc1ccc(SCCC(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide?
The InChIKey is YHCCZQLHKRRUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-18-7-9-20(10-8-18)28-16-11-22(27)25-14-12-24(13-15-25)17-21(26)23-19-5-3-2-4-6-19/h2-10H,11-17H2,1H3,(H,23,26).
What are the key properties of 2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide?
2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide has a molecular weight of 397.54 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-methylphenyl)sulfanylpropanoyl]piperazin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 31348719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).