2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile

C21H22N4O4 — CID 43828384

IUPAC2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCNCC4)o3)o2)cc1
InChIInChI=1S/C21H22N4O4/c1-2-26-15-3-5-16(6-4-15)27-14-17-7-8-19(28-17)20-24-18(13-22)21(29-20)25-11-9-23-10-12-25/h3-8,23H,2,9-12,14H2,1H3
InChIKeyYQMKDEYSXDZWRC-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.19
Rot. Bonds7

About 2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile

2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile (PubChem CID 43828384) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile
PubChem CID43828384
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCNCC4)o3)o2)cc1
InChIInChI=1S/C21H22N4O4/c1-2-26-15-3-5-16(6-4-15)27-14-17-7-8-19(28-17)20-24-18(13-22)21(29-20)25-11-9-23-10-12-25/h3-8,23H,2,9-12,14H2,1H3
InChIKeyYQMKDEYSXDZWRC-UHFFFAOYSA-N
XLogP3.19
TPSA96.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile (CID 43828384) is 2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile is CCOc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCNCC4)o3)o2)cc1.
What is the InChIKey of 2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is YQMKDEYSXDZWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-2-26-15-3-5-16(6-4-15)27-14-17-7-8-19(28-17)20-24-18(13-22)21(29-20)25-11-9-23-10-12-25/h3-8,23H,2,9-12,14H2,1H3.
What are the key properties of 2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile?
2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 394.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 43828384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).