[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

C18H20ClN3O4S — CID 7429742

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESN#CC1(NC(=O)COC(=O)CSCC(=O)Nc2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C18H20ClN3O4S/c19-13-3-5-14(6-4-13)21-16(24)10-27-11-17(25)26-9-15(23)22-18(12-20)7-1-2-8-18/h3-6H,1-2,7-11H2,(H,21,24)(H,22,23)
InChIKeyWSQUAXKTEVMMLB-UHFFFAOYSA-N
MW409.90 g/mol
LogP2.51
Rot. Bonds8

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7429742) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7429742
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
SMILESN#CC1(NC(=O)COC(=O)CSCC(=O)Nc2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C18H20ClN3O4S/c19-13-3-5-14(6-4-13)21-16(24)10-27-11-17(25)26-9-15(23)22-18(12-20)7-1-2-8-18/h3-6H,1-2,7-11H2,(H,21,24)(H,22,23)
InChIKeyWSQUAXKTEVMMLB-UHFFFAOYSA-N
XLogP2.51
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 7466714
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8506275
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 9170659
[2-(ethylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 2502076
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2R)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821280
2-(4-chlorophenyl)-N-(1-cyanocyclopentyl)acetamide
CID 60659352
[2-(2-methylpropylamino)-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 2502080
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620571
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429786
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 7838701
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 11903811
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597414

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate (CID 7429742) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is N#CC1(NC(=O)COC(=O)CSCC(=O)Nc2ccc(Cl)cc2)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is WSQUAXKTEVMMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c19-13-3-5-14(6-4-13)21-16(24)10-27-11-17(25)26-9-15(23)22-18(12-20)7-1-2-8-18/h3-6H,1-2,7-11H2,(H,21,24)(H,22,23).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 409.90 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7429742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).