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

C16H19N4O+ — CID 5163524

IUPAC5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile
SMILESCC[NH+]1CCN(c2oc(-c3ccccc3)nc2C#N)CC1
InChIInChI=1S/C16H18N4O/c1-2-19-8-10-20(11-9-19)16-14(12-17)18-15(21-16)13-6-4-3-5-7-13/h3-7H,2,8-11H2,1H3/p+1
InChIKeyDRTKTNFQRVFIIK-UHFFFAOYSA-O
MW283.35 g/mol
LogP0.94
Rot. Bonds3

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

5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile (PubChem CID 5163524) has the molecular formula C16H19N4O+ and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile
PubChem CID5163524
Molecular FormulaC16H19N4O+
Molecular Weight283.35 g/mol
Exact Mass283.16
IUPAC Name5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile
SMILESCC[NH+]1CCN(c2oc(-c3ccccc3)nc2C#N)CC1
InChIInChI=1S/C16H18N4O/c1-2-19-8-10-20(11-9-19)16-14(12-17)18-15(21-16)13-6-4-3-5-7-13/h3-7H,2,8-11H2,1H3/p+1
InChIKeyDRTKTNFQRVFIIK-UHFFFAOYSA-O
XLogP0.94
TPSA57.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
CID 3574712
5-[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 35674820
2-phenyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 34925173
5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 949795
2-(4-methoxyphenyl)-5-(4-methyl-1,4-diazepan-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
CID 52904645
5-(4-benzhydrylpiperazin-1-yl)-2-(4-propoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 3615791
2-(4-fluorophenyl)-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
CID 661055
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 171336651
5-(azepan-1-yl)-2-(4-chlorophenyl)-1,3-oxazole-4-carbonitrile
CID 891749
4-[5-(4-benzhydrylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646254
4-[5-(4-benzylpiperazin-1-yl)-4-cyano-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 16646174
5-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 942043

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile (CID 5163524) is 5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile is CC[NH+]1CCN(c2oc(-c3ccccc3)nc2C#N)CC1.
What is the InChIKey of 5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile?
The InChIKey is DRTKTNFQRVFIIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N4O/c1-2-19-8-10-20(11-9-19)16-14(12-17)18-15(21-16)13-6-4-3-5-7-13/h3-7H,2,8-11H2,1H3/p+1.
What are the key properties of 5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile?
5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile has a molecular weight of 283.35 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethylpiperazin-4-ium-1-yl)-2-phenyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 5163524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).