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

C23H26N4O3 — CID 46270735

IUPAC2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCCN1CCN(c2oc(-c3ccc(COc4cc(C)ccc4C)o3)nc2C#N)CC1
InChIInChI=1S/C23H26N4O3/c1-4-26-9-11-27(12-10-26)23-19(14-24)25-22(30-23)20-8-7-18(29-20)15-28-21-13-16(2)5-6-17(21)3/h5-8,13H,4,9-12,15H2,1-3H3
InChIKeyUTCRATRXRJMHEJ-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.14
Rot. Bonds6

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

2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 46270735) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
PubChem CID46270735
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCCN1CCN(c2oc(-c3ccc(COc4cc(C)ccc4C)o3)nc2C#N)CC1
InChIInChI=1S/C23H26N4O3/c1-4-26-9-11-27(12-10-26)23-19(14-24)25-22(30-23)20-8-7-18(29-20)15-28-21-13-16(2)5-6-17(21)3/h5-8,13H,4,9-12,15H2,1-3H3
InChIKeyUTCRATRXRJMHEJ-UHFFFAOYSA-N
XLogP4.14
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile (CID 46270735) is 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile is CCN1CCN(c2oc(-c3ccc(COc4cc(C)ccc4C)o3)nc2C#N)CC1.
What is the InChIKey of 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is UTCRATRXRJMHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-4-26-9-11-27(12-10-26)23-19(14-24)25-22(30-23)20-8-7-18(29-20)15-28-21-13-16(2)5-6-17(21)3/h5-8,13H,4,9-12,15H2,1-3H3.
What are the key properties of 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile?
2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 406.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 46270735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).