[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

C25H21N3O5S — CID 2416606

IUPAC[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C25H21N3O5S/c26-16-18-6-1-3-9-21(18)34-22-10-4-2-7-19(22)25(31)33-17-23(29)27-11-13-28(14-12-27)24(30)20-8-5-15-32-20/h1-10,15H,11-14,17H2
InChIKeyKDNPMZHTJXBQIN-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.44
Rot. Bonds6

About [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate

[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (PubChem CID 2416606) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
PubChem CID2416606
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C25H21N3O5S/c26-16-18-6-1-3-9-21(18)34-22-10-4-2-7-19(22)25(31)33-17-23(29)27-11-13-28(14-12-27)24(30)20-8-5-15-32-20/h1-10,15H,11-14,17H2
InChIKeyKDNPMZHTJXBQIN-UHFFFAOYSA-N
XLogP3.44
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate (CID 2416606) is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate.
What is the SMILES notation for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The canonical SMILES for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
The InChIKey is KDNPMZHTJXBQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c26-16-18-6-1-3-9-21(18)34-22-10-4-2-7-19(22)25(31)33-17-23(29)27-11-13-28(14-12-27)24(30)20-8-5-15-32-20/h1-10,15H,11-14,17H2.
What are the key properties of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate?
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate has a molecular weight of 475.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate is sourced from PubChem (CID 2416606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).