5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile

C28H26N4O4 — CID 44616149

IUPAC5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5)CC4)o3)o2)cc1C
InChIInChI=1S/C28H26N4O4/c1-19-8-9-22(16-20(19)2)34-18-23-10-11-25(35-23)26-30-24(17-29)28(36-26)32-14-12-31(13-15-32)27(33)21-6-4-3-5-7-21/h3-11,16H,12-15,18H2,1-2H3
InChIKeyXJGNIQYPNWKUQK-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.96
Rot. Bonds6

About 5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile

5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 44616149) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
PubChem CID44616149
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5)CC4)o3)o2)cc1C
InChIInChI=1S/C28H26N4O4/c1-19-8-9-22(16-20(19)2)34-18-23-10-11-25(35-23)26-30-24(17-29)28(36-26)32-14-12-31(13-15-32)27(33)21-6-4-3-5-7-21/h3-11,16H,12-15,18H2,1-2H3
InChIKeyXJGNIQYPNWKUQK-UHFFFAOYSA-N
XLogP4.96
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 44616216
5-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 46266124
5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-[5-[(2-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 46266130
2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 44616215
2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 172898424
2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
CID 16958106
5-[4-[4-cyano-2-[5-[(4-methoxyphenoxy)methyl]furan-2-yl]-1,3-oxazol-5-yl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
CID 163347325
2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 46270735
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 42587215
5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 51660694
5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)-1,3-oxazole-4-carbonitrile
CID 44616286
1-[4-cyano-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 44616242

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (CID 44616149) is 5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCN(C(=O)c5ccccc5)CC4)o3)o2)cc1C.
What is the InChIKey of 5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is XJGNIQYPNWKUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-19-8-9-22(16-20(19)2)34-18-23-10-11-25(35-23)26-30-24(17-29)28(36-26)32-14-12-31(13-15-32)27(33)21-6-4-3-5-7-21/h3-11,16H,12-15,18H2,1-2H3.
What are the key properties of 5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 482.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 44616149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).