1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide

C18H25ClN2O2S3 — CID 165392480

IUPAC1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide
SMILESCCSSCCNC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN2O2S3/c1-2-25-26-12-9-20-18(23)14-7-10-21(11-8-14)17(22)13-24-16-5-3-15(19)4-6-16/h3-6,14H,2,7-13H2,1H3,(H,20,23)
InChIKeyAXYCJEPSPKYNPR-UHFFFAOYSA-N
MW433.06 g/mol
LogP4.19
Rot. Bonds9

About 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide

1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide (PubChem CID 165392480) has the molecular formula C18H25ClN2O2S3 and a molecular weight of 433.06 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide
PubChem CID165392480
Molecular FormulaC18H25ClN2O2S3
Molecular Weight433.06 g/mol
Exact Mass432.08
IUPAC Name1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide
SMILESCCSSCCNC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H25ClN2O2S3/c1-2-25-26-12-9-20-18(23)14-7-10-21(11-8-14)17(22)13-24-16-5-3-15(19)4-6-16/h3-6,14H,2,7-13H2,1H3,(H,20,23)
InChIKeyAXYCJEPSPKYNPR-UHFFFAOYSA-N
XLogP4.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.06
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)sulfanylacetyl]-N-pentylpiperidine-4-carboxamide
CID 55717756
1-butanoyl-N-[2-(4-chlorophenyl)ethyl]piperidine-4-carboxamide
CID 113005002
1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 2740764
1-[(4-bromophenyl)methyl]-N-[2-(4-methylphenyl)sulfanylethyl]piperidine-4-carboxamide
CID 43920681
1-acetyl-N-[(4-ethylsulfanylphenyl)methyl]piperidine-4-carboxamide
CID 110794531
1-[2-[[2-(4-chlorophenyl)sulfanylacetyl]-methylamino]acetyl]piperidine-4-carboxylic acid
CID 119235996
1-[(4-chlorophenyl)methyl]-N-(2-cyclohexylsulfanylethyl)piperidine-4-carboxamide
CID 45015794
(3R)-N-[2-(4-chlorophenyl)sulfanylethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93491105
N-[2-(4-chlorophenyl)sulfanylethyl]-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 45281605
1-[(4-chlorophenyl)methyl]-N-(2-phenylsulfanylethyl)piperidine-3-carboxamide
CID 43920628
N-[2-(4-ethylsulfanylphenyl)ethyl]cyclopropanecarboxamide
CID 110790666
1-[2-(4-chlorophenyl)sulfanylethyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55738066

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide (CID 165392480) is 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide is CCSSCCNC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide?
The InChIKey is AXYCJEPSPKYNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2S3/c1-2-25-26-12-9-20-18(23)14-7-10-21(11-8-14)17(22)13-24-16-5-3-15(19)4-6-16/h3-6,14H,2,7-13H2,1H3,(H,20,23).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide?
1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide has a molecular weight of 433.06 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-(ethyldisulfanyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 165392480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).