5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile

C25H26N4O4 — CID 42587215

IUPAC5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(OCC)cc4)nc3C#N)CC2)cc1
InChIInChI=1S/C25H26N4O4/c1-3-31-20-9-5-18(6-10-20)23-27-22(17-26)25(33-23)29-15-13-28(14-16-29)24(30)19-7-11-21(12-8-19)32-4-2/h5-12H,3-4,13-16H2,1-2H3
InChIKeyGTKOWRYWWVTICJ-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.97
Rot. Bonds7

About 5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile

5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 42587215) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID42587215
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(OCC)cc4)nc3C#N)CC2)cc1
InChIInChI=1S/C25H26N4O4/c1-3-31-20-9-5-18(6-10-20)23-27-22(17-26)25(33-23)29-15-13-28(14-16-29)24(30)19-7-11-21(12-8-19)32-4-2/h5-12H,3-4,13-16H2,1-2H3
InChIKeyGTKOWRYWWVTICJ-UHFFFAOYSA-N
XLogP3.97
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 44616286
2-(4-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587136
2-(3-chlorophenyl)-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587192
5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 42587110
5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 949795
2-(4-fluorophenyl)-5-[4-(4-methylbenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 42587142
2-(4-ethoxyphenyl)-5-(4-ethylpiperazin-4-ium-1-yl)-1,3-oxazole-4-carbonitrile
CID 3574712
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 171336651
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647452
2-(4-ethoxyphenyl)-5-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 171336652
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
5-(4-acetylpiperazin-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647564

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 42587215) is 5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile is CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(OCC)cc4)nc3C#N)CC2)cc1.
What is the InChIKey of 5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is GTKOWRYWWVTICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c1-3-31-20-9-5-18(6-10-20)23-27-22(17-26)25(33-23)29-15-13-28(14-16-29)24(30)19-7-11-21(12-8-19)32-4-2/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of 5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 446.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 42587215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).