[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

C21H23N3O5S2 — CID 2367632

IUPAC[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESN#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1
InChIInChI=1S/C21H23N3O5S2/c22-11-5-12-24(18-6-2-1-3-7-18)19(25)16-29-21(26)17-9-13-23(14-10-17)31(27,28)20-8-4-15-30-20/h1-4,6-8,15,17H,5,9-10,12-14,16H2
InChIKeyXQMKDKPJBHSDKB-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.64
Rot. Bonds8

About [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (PubChem CID 2367632) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
PubChem CID2367632
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
SMILESN#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1
InChIInChI=1S/C21H23N3O5S2/c22-11-5-12-24(18-6-2-1-3-7-18)19(25)16-29-21(26)17-9-13-23(14-10-17)31(27,28)20-8-4-15-30-20/h1-4,6-8,15,17H,5,9-10,12-14,16H2
InChIKeyXQMKDKPJBHSDKB-UHFFFAOYSA-N
XLogP2.64
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 4-((2-methoxyacetyl)phenylamino)-1-(2-(2-thienyl)ethyl)-4-piperidinecarboxylate
CID 13653617
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2366902
N-butyl-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-N-phenylacetamide
CID 24980486
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2435754
[2-(N-methylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2367176
[2-[Benzyl(methyl)amino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2642021
N-methyl-N-phenyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2329041
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 4317510
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 24979830
[2-(N-ethylanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2110382
[2-(2-Bromoanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2642001
[2-(2,4-Difluoroanilino)-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2642420

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate (CID 2367632) is [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is N#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
The InChIKey is XQMKDKPJBHSDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c22-11-5-12-24(18-6-2-1-3-7-18)19(25)16-29-21(26)17-9-13-23(14-10-17)31(27,28)20-8-4-15-30-20/h1-4,6-8,15,17H,5,9-10,12-14,16H2.
What are the key properties of [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate?
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2367632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).