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

C25H23N3O3 — CID 44616233

IUPAC5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N(C)Cc4ccccc4)o3)o2)c1
InChIInChI=1S/C25H23N3O3/c1-17-9-10-18(2)23(13-17)29-16-20-11-12-22(30-20)24-27-21(14-26)25(31-24)28(3)15-19-7-5-4-6-8-19/h4-13H,15-16H2,1-3H3
InChIKeyBFCREQLEAZIAPB-UHFFFAOYSA-N
MW413.48 g/mol
LogP5.64
Rot. Bonds7

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

5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 44616233) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
PubChem CID44616233
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N(C)Cc4ccccc4)o3)o2)c1
InChIInChI=1S/C25H23N3O3/c1-17-9-10-18(2)23(13-17)29-16-20-11-12-22(30-20)24-27-21(14-26)25(31-24)28(3)15-19-7-5-4-6-8-19/h4-13H,15-16H2,1-3H3
InChIKeyBFCREQLEAZIAPB-UHFFFAOYSA-N
XLogP5.64
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (CID 44616233) is 5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N(C)Cc4ccccc4)o3)o2)c1.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is BFCREQLEAZIAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-17-9-10-18(2)23(13-17)29-16-20-11-12-22(30-20)24-27-21(14-26)25(31-24)28(3)15-19-7-5-4-6-8-19/h4-13H,15-16H2,1-3H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 413.48 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 44616233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).