[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

C22H27NO3S — CID 16525634

IUPAC[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1)NC1CCCCCCC1
InChIInChI=1S/C22H27NO3S/c24-21(23-19-10-4-2-1-3-5-11-19)15-26-22(25)16-27-20-13-12-17-8-6-7-9-18(17)14-20/h6-9,12-14,19H,1-5,10-11,15-16H2,(H,23,24)
InChIKeyCVGUAUPSSZVVBC-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.70
Rot. Bonds6

About [2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 16525634) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is [2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID16525634
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1)NC1CCCCCCC1
InChIInChI=1S/C22H27NO3S/c24-21(23-19-10-4-2-1-3-5-11-19)15-26-22(25)16-27-20-13-12-17-8-6-7-9-18(17)14-20/h6-9,12-14,19H,1-5,10-11,15-16H2,(H,23,24)
InChIKeyCVGUAUPSSZVVBC-UHFFFAOYSA-N
XLogP4.70
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 ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795706
N-(cyclohexylcarbamoyl)-2-naphthalen-2-ylsulfanylacetamide
CID 17431041
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 11922951
(2-amino-2-oxoethyl) 2-naphthalen-2-ylsulfanylacetate
CID 2096952
[2-(cyclohexylamino)-2-oxoethyl] 4-phenylsulfanylbutanoate
CID 86932164
[2-(methylcarbamoylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 3398800
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871945
N-cycloheptyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992638
[2-(cycloheptylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889812
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597363
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596582
[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2625308

Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (CID 16525634) is [2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is O=C(COC(=O)CSc1ccc2ccccc2c1)NC1CCCCCCC1.
What is the InChIKey of [2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is CVGUAUPSSZVVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c24-21(23-19-10-4-2-1-3-5-11-19)15-26-22(25)16-27-20-13-12-17-8-6-7-9-18(17)14-20/h6-9,12-14,19H,1-5,10-11,15-16H2,(H,23,24).
What are the key properties of [2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 385.53 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 16525634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).