[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C20H21BrN2O5S — CID 2348017

IUPAC[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H21BrN2O5S/c1-14-11-15(21)4-5-17(14)29-13-19(25)28-12-18(24)22-6-8-23(9-7-22)20(26)16-3-2-10-27-16/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyIWTRKGZVNLYZNB-UHFFFAOYSA-N
MW481.37 g/mol
LogP2.97
Rot. Bonds6

About [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 2348017) has the molecular formula C20H21BrN2O5S and a molecular weight of 481.37 g/mol. Its IUPAC name is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID2348017
Molecular FormulaC20H21BrN2O5S
Molecular Weight481.37 g/mol
Exact Mass480.04
IUPAC Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C20H21BrN2O5S/c1-14-11-15(21)4-5-17(14)29-13-19(25)28-12-18(24)22-6-8-23(9-7-22)20(26)16-3-2-10-27-16/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyIWTRKGZVNLYZNB-UHFFFAOYSA-N
XLogP2.97
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 2348017) is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is IWTRKGZVNLYZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5S/c1-14-11-15(21)4-5-17(14)29-13-19(25)28-12-18(24)22-6-8-23(9-7-22)20(26)16-3-2-10-27-16/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 481.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 2348017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).