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

C23H18ClN3O3 — CID 50752826

IUPAC5-[benzyl(methyl)amino]-2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESCN(Cc1ccccc1)c1oc(-c2ccc(COc3ccccc3Cl)o2)nc1C#N
InChIInChI=1S/C23H18ClN3O3/c1-27(14-16-7-3-2-4-8-16)23-19(13-25)26-22(30-23)21-12-11-17(29-21)15-28-20-10-6-5-9-18(20)24/h2-12H,14-15H2,1H3
InChIKeyWDCVOWUDVMXEIA-UHFFFAOYSA-N
MW419.87 g/mol
LogP5.68
Rot. Bonds7

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

5-[benzyl(methyl)amino]-2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 50752826) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
PubChem CID50752826
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Name5-[benzyl(methyl)amino]-2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESCN(Cc1ccccc1)c1oc(-c2ccc(COc3ccccc3Cl)o2)nc1C#N
InChIInChI=1S/C23H18ClN3O3/c1-27(14-16-7-3-2-4-8-16)23-19(13-25)26-22(30-23)21-12-11-17(29-21)15-28-20-10-6-5-9-18(20)24/h2-12H,14-15H2,1H3
InChIKeyWDCVOWUDVMXEIA-UHFFFAOYSA-N
XLogP5.68
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.87
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 44616233
2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51662134
2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 50752836
5-(dimethylamino)-2-[5-[(4-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 16958067
5-(diethylamino)-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 44616250
2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-5-[[(1R)-1-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 51439029
5-(methylamino)-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 44616165
5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 16958092
5-[2-hydroxyethyl(methyl)amino]-2-phenyl-1,3-oxazole-4-carbonitrile
CID 163347594
2-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)-methylamino]acetic acid
CID 155943118
5-[(2-chlorophenoxy)methyl]-1-phenyltriazole-4-carbonitrile
CID 94939874
5-[4-cyano-5-(dimethylamino)-1,3-oxazol-2-yl]-N-methyl-N-phenylfuran-2-sulfonamide
CID 56762398

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (CID 50752826) is 5-[benzyl(methyl)amino]-2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is CN(Cc1ccccc1)c1oc(-c2ccc(COc3ccccc3Cl)o2)nc1C#N.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is WDCVOWUDVMXEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c1-27(14-16-7-3-2-4-8-16)23-19(13-25)26-22(30-23)21-12-11-17(29-21)15-28-20-10-6-5-9-18(20)24/h2-12H,14-15H2,1H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
5-[benzyl(methyl)amino]-2-[5-[(2-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 419.87 g/mol, XLogP of 5.68, 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-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 50752826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).