[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

C19H24N2O6S — CID 7871945

IUPAC[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1ccc2c(c1)OCCO2)NC(=O)NC1CCCCC1
InChIInChI=1S/C19H24N2O6S/c22-17(21-19(24)20-13-4-2-1-3-5-13)11-27-18(23)12-28-14-6-7-15-16(10-14)26-9-8-25-15/h6-7,10,13H,1-5,8-9,11-12H2,(H2,20,21,22,24)
InChIKeyPOOVMSZFFPESCR-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.25
Rot. Bonds6

About [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (PubChem CID 7871945) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.

Molecular Properties

Compound Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
PubChem CID7871945
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
SMILESO=C(COC(=O)CSc1ccc2c(c1)OCCO2)NC(=O)NC1CCCCC1
InChIInChI=1S/C19H24N2O6S/c22-17(21-19(24)20-13-4-2-1-3-5-13)11-27-18(23)12-28-14-6-7-15-16(10-14)26-9-8-25-15/h6-7,10,13H,1-5,8-9,11-12H2,(H2,20,21,22,24)
InChIKeyPOOVMSZFFPESCR-UHFFFAOYSA-N
XLogP2.25
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7596582
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7871968
[2-(cyclooctylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 16525634
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630344
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525047
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525030
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8845668
N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 9444099
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(methylcarbamoyl)acetamide
CID 7457809
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 4785072
N-(cyclohexylcarbamoyl)-2-naphthalen-2-ylsulfanylacetamide
CID 17431041
[2-(2-fluoroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7872021

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The IUPAC name of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate (CID 7871945) is [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate.
What is the SMILES notation for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The canonical SMILES for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is O=C(COC(=O)CSc1ccc2c(c1)OCCO2)NC(=O)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
The InChIKey is POOVMSZFFPESCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c22-17(21-19(24)20-13-4-2-1-3-5-13)11-27-18(23)12-28-14-6-7-15-16(10-14)26-9-8-25-15/h6-7,10,13H,1-5,8-9,11-12H2,(H2,20,21,22,24).
What are the key properties of [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate?
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate has a molecular weight of 408.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate is sourced from PubChem (CID 7871945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).