2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

C21H24ClN3O2S — CID 9146230

IUPAC2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C21H24ClN3O2S/c1-16-4-2-6-18(12-16)23-20(26)14-28-15-21(27)25-10-8-24(9-11-25)19-7-3-5-17(22)13-19/h2-7,12-13H,8-11,14-15H2,1H3,(H,23,26)
InChIKeySKRMRYKSJSUITI-UHFFFAOYSA-N
MW417.96 g/mol
LogP3.67
Rot. Bonds6

About 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 9146230) has the molecular formula C21H24ClN3O2S and a molecular weight of 417.96 g/mol. Its IUPAC name is 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID9146230
Molecular FormulaC21H24ClN3O2S
Molecular Weight417.96 g/mol
Exact Mass417.13
IUPAC Name2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C21H24ClN3O2S/c1-16-4-2-6-18(12-16)23-20(26)14-28-15-21(27)25-10-8-24(9-11-25)19-7-3-5-17(22)13-19/h2-7,12-13H,8-11,14-15H2,1H3,(H,23,26)
InChIKeySKRMRYKSJSUITI-UHFFFAOYSA-N
XLogP3.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylphenyl)-2-[2-oxo-2-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethyl]sulfanylacetamide
CID 9255116
2-[2-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55860099
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 55656628
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598
N-(3,4-difluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950492
[2-(3-chloroanilino)-2-oxoethyl] 2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetate
CID 7684346
N-(2,4-dichlorophenyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 7732087
2-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 7731437
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
CID 42311026
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 42906074
2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004018
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 9146230) is 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSCC(=O)N2CCN(c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is SKRMRYKSJSUITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2S/c1-16-4-2-6-18(12-16)23-20(26)14-28-15-21(27)25-10-8-24(9-11-25)19-7-3-5-17(22)13-19/h2-7,12-13H,8-11,14-15H2,1H3,(H,23,26).
What are the key properties of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 417.96 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 9146230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).