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

C20H30ClN3O2S3 — CID 73443124

IUPAC1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
SMILESCN(C)CCSSCCNC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN3O2S3/c1-23(2)12-14-29-28-13-9-22-20(26)16-7-10-24(11-8-16)19(25)15-27-18-5-3-17(21)4-6-18/h3-6,16H,7-15H2,1-2H3,(H,22,26)
InChIKeyWEEYMZOUPNIHLG-UHFFFAOYSA-N
MW476.13 g/mol
LogP3.73
Rot. Bonds11

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

1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide (PubChem CID 73443124) has the molecular formula C20H30ClN3O2S3 and a molecular weight of 476.13 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
PubChem CID73443124
Molecular FormulaC20H30ClN3O2S3
Molecular Weight476.13 g/mol
Exact Mass475.12
IUPAC Name1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide
SMILESCN(C)CCSSCCNC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN3O2S3/c1-23(2)12-14-29-28-13-9-22-20(26)16-7-10-24(11-8-16)19(25)15-27-18-5-3-17(21)4-6-18/h3-6,16H,7-15H2,1-2H3,(H,22,26)
InChIKeyWEEYMZOUPNIHLG-UHFFFAOYSA-N
XLogP3.73
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.13
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(1R,2R)-2-{[(4-chlorophenyl)sulfanyl]methyl}-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 10308614
1-{2-[(4-Chlorophenyl)sulfonyl]ethyl}piperidine-4-carboxamide
CID 2821923
2-((4-Chlorophenyl)sulfanyl)-N-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)acetamide
CID 557620
1-[2-(4-Chloro-phenylsulfanyl)-acetyl]-piperidine-4-carboxylic acid ethyl ester
CID 769763
1-{3-[(4-Chlorophenyl)sulfanyl]propanoyl}piperidine-4-carboxamide
CID 778062
3-[(4-chlorophenyl)thio]-N-cyclohexylpropanamide
CID 875307
1-(4-chlorophenyl)sulfonyl-N-(3-piperidin-1-ylpropyl)cyclopropane-1-carboxamide
CID 5309230
3-(4-chlorophenyl)sulfonyl-N-(2-methylcyclohexyl)propanamide
CID 4012085
2-(4-chlorophenyl)sulfanyl-N-(2,4-dimethylpentan-3-yl)acetamide
CID 693975
1-(3-Phenylsulfanyl-propionyl)-piperidine-4-carboxylic acid amide
CID 769769
2-((4-chlorophenyl)thio)-N-isobutylacetamide
CID 875637
2-[(4-chlorophenyl)thio]-N-pentylpropanamide
CID 2954807

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide (CID 73443124) is 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide is CN(C)CCSSCCNC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide?
The InChIKey is WEEYMZOUPNIHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O2S3/c1-23(2)12-14-29-28-13-9-22-20(26)16-7-10-24(11-8-16)19(25)15-27-18-5-3-17(21)4-6-18/h3-6,16H,7-15H2,1-2H3,(H,22,26).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide?
1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide has a molecular weight of 476.13 g/mol, XLogP of 3.73, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylacetyl]-N-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 73443124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).