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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Related Compounds

2-[4-[(4-Chlorophenyl)methoxy]phenyl]-5-(dimethylamino)-1,3-oxazole-4-carbonitrile
CID 663459
2-(4-Methylphenyl)-5-[(tetrahydrofuran-2-ylmethyl)amino]-1,3-oxazole-4-carbonitrile
CID 3146502
2-(4-Methylphenyl)-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 693639
5-(2-Furanylmethylamino)-2-(3-methylphenyl)-4-oxazolecarbonitrile
CID 940115
2-(2-Fluorophenyl)-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 940212
5-(4-Methoxyanilino)-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 950402
1-[4-Cyano-2-(4-methylphenyl)-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 2408550
2-Phenyl-5-(2-piperidin-1-ylethylamino)-1,3-oxazole-4-carbonitrile
CID 696134
5-[(Oxolan-2-ylmethyl)amino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 2910437
2-(4-Ethoxyphenyl)-5-morpholin-4-yl-1,3-oxazole-4-carbonitrile
CID 891985
2-(4-Ethoxyphenyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 1984543
2-(4-Methoxyphenyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 2941177

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).