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

C18H23N4O2+ — CID 3574712

IUPAC2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(-c2nc(C#N)c(N3CC[NH+](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/p+1
InChIKeyBLLUIYGRSUOGLF-UHFFFAOYSA-O
MW327.41 g/mol
LogP1.34
Rot. Bonds5

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

2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 3574712) has the molecular formula C18H23N4O2+ and a molecular weight of 327.41 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
PubChem CID3574712
Molecular FormulaC18H23N4O2+
Molecular Weight327.41 g/mol
Exact Mass327.18
IUPAC Name2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(-c2nc(C#N)c(N3CC[NH+](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/p+1
InChIKeyBLLUIYGRSUOGLF-UHFFFAOYSA-O
XLogP1.34
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 949795
5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile
CID 5163524
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 42587215
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 44616286
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 171336651
2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587136
2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
CID 52904645
2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336652
5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 3615791
2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile
CID 43828384
2-[4-[(2-chlorophenyl)methoxy]phenyl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 18822756
2-(3-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587192

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile (CID 3574712) is 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile is CCOc1ccc(-c2nc(C#N)c(N3CC[NH+](CC)CC3)o2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is BLLUIYGRSUOGLF-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile?
2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 327.41 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 3574712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).