[2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

C20H25N3O4S — CID 7739312

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
SMILESCN(C(=O)CSCC(=O)OCC(=O)Nc1cccc(C#N)c1)C1CCCCC1
InChIInChI=1S/C20H25N3O4S/c1-23(17-8-3-2-4-9-17)19(25)13-28-14-20(26)27-12-18(24)22-16-7-5-6-15(10-16)11-21/h5-7,10,17H,2-4,8-9,12-14H2,1H3,(H,22,24)
InChIKeyITSYYIUTVFJTGK-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.56
Rot. Bonds8

About [2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate

[2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (PubChem CID 7739312) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
PubChem CID7739312
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
SMILESCN(C(=O)CSCC(=O)OCC(=O)Nc1cccc(C#N)c1)C1CCCCC1
InChIInChI=1S/C20H25N3O4S/c1-23(17-8-3-2-4-9-17)19(25)13-28-14-20(26)27-12-18(24)22-16-7-5-6-15(10-16)11-21/h5-7,10,17H,2-4,8-9,12-14H2,1H3,(H,22,24)
InChIKeyITSYYIUTVFJTGK-UHFFFAOYSA-N
XLogP2.56
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739296
(2-anilino-2-oxoethyl) 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739318
[2-(3-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739338
[2-(4-nitroanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739342
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739332
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739333
ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate
CID 43618394
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-naphthalen-2-ylacetamide
CID 8762225
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-bromophenyl)sulfanylacetate
CID 8526637
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7273984
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572548
N-(3-cyanophenyl)-2-[methyl-[(1R,3R)-3-methylsulfanylcyclopentyl]amino]acetamide
CID 99107009

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate (CID 7739312) is [2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is CN(C(=O)CSCC(=O)OCC(=O)Nc1cccc(C#N)c1)C1CCCCC1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
The InChIKey is ITSYYIUTVFJTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-23(17-8-3-2-4-9-17)19(25)13-28-14-20(26)27-12-18(24)22-16-7-5-6-15(10-16)11-21/h5-7,10,17H,2-4,8-9,12-14H2,1H3,(H,22,24).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate has a molecular weight of 403.50 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7739312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).