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

C22H23N3O3 — CID 44616216

IUPAC2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCCCC4)o3)o2)cc1C
InChIInChI=1S/C22H23N3O3/c1-15-6-7-17(12-16(15)2)26-14-18-8-9-20(27-18)21-24-19(13-23)22(28-21)25-10-4-3-5-11-25/h6-9,12H,3-5,10-11,14H2,1-2H3
InChIKeyDKPYSZAEYAIPDK-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.99
Rot. Bonds5

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

2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile (PubChem CID 44616216) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
PubChem CID44616216
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCCCC4)o3)o2)cc1C
InChIInChI=1S/C22H23N3O3/c1-15-6-7-17(12-16(15)2)26-14-18-8-9-20(27-18)21-24-19(13-23)22(28-21)25-10-4-3-5-11-25/h6-9,12H,3-5,10-11,14H2,1-2H3
InChIKeyDKPYSZAEYAIPDK-UHFFFAOYSA-N
XLogP4.99
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 44616215
2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
CID 16958106
5-(azepan-1-yl)-2-[5-[(4-chlorophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 16958092
5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 50752787
5-(4-benzoylpiperazin-1-yl)-2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 44616149
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
5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 51660694
2-[5-[(4-ethoxyphenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile
CID 43828384
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
2-[5-[(4-fluorophenoxy)methyl]furan-2-yl]-5-piperazin-1-yl-1,3-oxazole-4-carbonitrile
CID 43828382
2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R)-3-methylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 51660697

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile (CID 44616216) is 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile is Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCCCC4)o3)o2)cc1C.
What is the InChIKey of 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is DKPYSZAEYAIPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-6-7-17(12-16(15)2)26-14-18-8-9-20(27-18)21-24-19(13-23)22(28-21)25-10-4-3-5-11-25/h6-9,12H,3-5,10-11,14H2,1-2H3.
What are the key properties of 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile?
2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 377.44 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 44616216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).