[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

C22H27NO3S — CID 4540030

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESCC1CCCC(NC(=O)COC(=O)CSc2ccc3ccccc3c2)C1C
InChIInChI=1S/C22H27NO3S/c1-15-6-5-9-20(16(15)2)23-21(24)13-26-22(25)14-27-19-11-10-17-7-3-4-8-18(17)12-19/h3-4,7-8,10-12,15-16,20H,5-6,9,13-14H2,1-2H3,(H,23,24)
InChIKeyFJCSVQZUHSWFGM-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.42
Rot. Bonds6

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 4540030) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID4540030
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESCC1CCCC(NC(=O)COC(=O)CSc2ccc3ccccc3c2)C1C
InChIInChI=1S/C22H27NO3S/c1-15-6-5-9-20(16(15)2)23-21(24)13-26-22(25)14-27-19-11-10-17-7-3-4-8-18(17)12-19/h3-4,7-8,10-12,15-16,20H,5-6,9,13-14H2,1-2H3,(H,23,24)
InChIKeyFJCSVQZUHSWFGM-UHFFFAOYSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(Cyclopentylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 2353564
2-(Cyclopropylamino)-2-oxoethyl 2-(naphthalen-2-ylthio)acetate
CID 2356473
[2-(Cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 3888275
[1-(Benzylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 24978779
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24982764
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
CID 25163664
[2-Oxo-2-(2-phenylethylamino)ethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352723
[2-(Cyclooctylamino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24979609
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-(4-methylphenyl)sulfanylacetate
CID 24980071
[2-[2-[[2-[2-(3,4-Dimethylphenyl)sulfanylacetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 24982412
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 24980330

Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (CID 4540030) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is CC1CCCC(NC(=O)COC(=O)CSc2ccc3ccccc3c2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is FJCSVQZUHSWFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-15-6-5-9-20(16(15)2)23-21(24)13-26-22(25)14-27-19-11-10-17-7-3-4-8-18(17)12-19/h3-4,7-8,10-12,15-16,20H,5-6,9,13-14H2,1-2H3,(H,23,24).
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 385.53 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 4540030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).