[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

C19H22N2O3S — CID 7597414

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESN#CC1(NC(=O)COC(=O)CSc2ccc3c(c2)CCC3)CCCC1
InChIInChI=1S/C19H22N2O3S/c20-13-19(8-1-2-9-19)21-17(22)11-24-18(23)12-25-16-7-6-14-4-3-5-15(14)10-16/h6-7,10H,1-5,8-9,11-12H2,(H,21,22)
InChIKeyROZMRKOIRRJXDI-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.76
Rot. Bonds6

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (PubChem CID 7597414) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
PubChem CID7597414
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
SMILESN#CC1(NC(=O)COC(=O)CSc2ccc3c(c2)CCC3)CCCC1
InChIInChI=1S/C19H22N2O3S/c20-13-19(8-1-2-9-19)21-17(22)11-24-18(23)12-25-16-7-6-14-4-3-5-15(14)10-16/h6-7,10H,1-5,8-9,11-12H2,(H,21,22)
InChIKeyROZMRKOIRRJXDI-UHFFFAOYSA-N
XLogP2.76
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(propylamino)ethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596639
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7676041
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401043
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855794
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596582
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597363
2-(4-amino-3-methylphenyl)sulfanyl-N-(1-cyanocyclopentyl)acetamide
CID 79148726
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 11909145
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596397
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401199
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-(4-methylquinolin-2-yl)sulfanylacetate
CID 7175271
[2-(1-adamantyl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596412

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate (CID 7597414) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is N#CC1(NC(=O)COC(=O)CSc2ccc3c(c2)CCC3)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
The InChIKey is ROZMRKOIRRJXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c20-13-19(8-1-2-9-19)21-17(22)11-24-18(23)12-25-16-7-6-14-4-3-5-15(14)10-16/h6-7,10H,1-5,8-9,11-12H2,(H,21,22).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate has a molecular weight of 358.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate is sourced from PubChem (CID 7597414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).