2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile

C18H22N4O2 — CID 661181

IUPAC2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(-c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1
InChIInChI=1S/C18H22N4O2/c1-3-21-9-11-22(12-10-21)18-16(13-19)20-17(24-18)14-5-7-15(8-6-14)23-4-2/h5-8H,3-4,9-12H2,1-2H3
InChIKeyBLLUIYGRSUOGLF-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.75
Rot. Bonds5

About 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile

2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 661181) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
PubChem CID661181
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(-c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1
InChIInChI=1S/C18H22N4O2/c1-3-21-9-11-22(12-10-21)18-16(13-19)20-17(24-18)14-5-7-15(8-6-14)23-4-2/h5-8H,3-4,9-12H2,1-2H3
InChIKeyBLLUIYGRSUOGLF-UHFFFAOYSA-N
XLogP2.75
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile (CID 661181) is 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile is CCOc1ccc(-c2nc(C#N)c(N3CCN(CC)CC3)o2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is BLLUIYGRSUOGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-21-9-11-22(12-10-21)18-16(13-19)20-17(24-18)14-5-7-15(8-6-14)23-4-2/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 326.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 661181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).