2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide

C21H24ClN3O2S — CID 31148775

IUPAC2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCN(C(=O)CSCc2cccc(Cl)c2)CC1)Nc1ccccc1
InChIInChI=1S/C21H24ClN3O2S/c22-18-6-4-5-17(13-18)15-28-16-21(27)25-11-9-24(10-12-25)14-20(26)23-19-7-2-1-3-8-19/h1-8,13H,9-12,14-16H2,(H,23,26)
InChIKeyXCZPTIUJIVMMAQ-UHFFFAOYSA-N
MW417.96 g/mol
LogP3.36
Rot. Bonds7

About 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide

2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide (PubChem CID 31148775) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide
PubChem CID31148775
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCN(C(=O)CSCc2cccc(Cl)c2)CC1)Nc1ccccc1
InChIInChI=1S/C21H24ClN3O2S/c22-18-6-4-5-17(13-18)15-28-16-21(27)25-11-9-24(10-12-25)14-20(26)23-19-7-2-1-3-8-19/h1-8,13H,9-12,14-16H2,(H,23,26)
InChIKeyXCZPTIUJIVMMAQ-UHFFFAOYSA-N
XLogP3.36
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 27849834
2-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30863583
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 78778947
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-phenylacetamide
CID 6467969
2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-N-phenylacetamide
CID 34432845
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-chlorophenyl)acetamide
CID 34905366
2-[(3-chlorophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 875851
2-[(3-chlorophenyl)methylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791423
1-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
CID 55452318
2-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-N-phenylacetamide
CID 31149355
2-[(3-chlorophenyl)methylsulfanyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 60629859

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide (CID 31148775) is 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide is O=C(CN1CCN(C(=O)CSCc2cccc(Cl)c2)CC1)Nc1ccccc1.
What is the InChIKey of 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide?
The InChIKey is XCZPTIUJIVMMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c22-18-6-4-5-17(13-18)15-28-16-21(27)25-11-9-24(10-12-25)14-20(26)23-19-7-2-1-3-8-19/h1-8,13H,9-12,14-16H2,(H,23,26).
What are the key properties of 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide?
2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide has a molecular weight of 417.96 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 31148775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).