[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate

C16H20N2O3S2 — CID 8506275

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
SMILESN#CC1(NC(=O)COC(=O)CSCc2cccs2)CCCCC1
InChIInChI=1S/C16H20N2O3S2/c17-12-16(6-2-1-3-7-16)18-14(19)9-21-15(20)11-22-10-13-5-4-8-23-13/h4-5,8H,1-3,6-7,9-11H2,(H,18,19)
InChIKeyQBAOBTSEDZBLQM-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.87
Rot. Bonds7

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate (PubChem CID 8506275) has the molecular formula C16H20N2O3S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
PubChem CID8506275
Molecular FormulaC16H20N2O3S2
Molecular Weight352.48 g/mol
Exact Mass352.09
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
SMILESN#CC1(NC(=O)COC(=O)CSCc2cccs2)CCCCC1
InChIInChI=1S/C16H20N2O3S2/c17-12-16(6-2-1-3-7-16)18-14(19)9-21-15(20)11-22-10-13-5-4-8-23-13/h4-5,8H,1-3,6-7,9-11H2,(H,18,19)
InChIKeyQBAOBTSEDZBLQM-UHFFFAOYSA-N
XLogP2.87
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetate
CID 7429742
[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-(2,4-dimethylphenyl)sulfanylacetate
CID 7676041
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 7659084
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855794
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 26039921
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate
CID 8505988
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597414
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528080
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175271
N-(1-cyanocyclopentyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 36987770

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate (CID 8506275) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate is N#CC1(NC(=O)COC(=O)CSCc2cccs2)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
The InChIKey is QBAOBTSEDZBLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S2/c17-12-16(6-2-1-3-7-16)18-14(19)9-21-15(20)11-22-10-13-5-4-8-23-13/h4-5,8H,1-3,6-7,9-11H2,(H,18,19).
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate has a molecular weight of 352.48 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(thiophen-2-ylmethylsulfanyl)acetate is sourced from PubChem (CID 8506275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).