[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C21H23BrN2O5S — CID 2335281

IUPAC[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)cc1Br
InChIInChI=1S/C21H23BrN2O5S/c1-14-11-18(15(2)10-16(14)22)30-13-20(26)29-12-19(25)23-5-7-24(8-6-23)21(27)17-4-3-9-28-17/h3-4,9-11H,5-8,12-13H2,1-2H3
InChIKeyTXSOHSKXZUDFEG-UHFFFAOYSA-N
MW495.40 g/mol
LogP3.28
Rot. Bonds6

About [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 2335281) has the molecular formula C21H23BrN2O5S and a molecular weight of 495.40 g/mol. Its IUPAC name is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID2335281
Molecular FormulaC21H23BrN2O5S
Molecular Weight495.40 g/mol
Exact Mass494.05
IUPAC Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)cc1Br
InChIInChI=1S/C21H23BrN2O5S/c1-14-11-18(15(2)10-16(14)22)30-13-20(26)29-12-19(25)23-5-7-24(8-6-23)21(27)17-4-3-9-28-17/h3-4,9-11H,5-8,12-13H2,1-2H3
InChIKeyTXSOHSKXZUDFEG-UHFFFAOYSA-N
XLogP3.28
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 53.28
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-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 2335281) is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)N2CCN(C(=O)c3ccco3)CC2)c(C)cc1Br.
What is the InChIKey of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is TXSOHSKXZUDFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O5S/c1-14-11-18(15(2)10-16(14)22)30-13-20(26)29-12-19(25)23-5-7-24(8-6-23)21(27)17-4-3-9-28-17/h3-4,9-11H,5-8,12-13H2,1-2H3.
What are the key properties of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 495.40 g/mol, XLogP of 3.28, 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-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 2335281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).