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

C24H27N3O3 — CID 51660690

IUPAC2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)C[C@@H](C)C4)o3)o2)c1
InChIInChI=1S/C24H27N3O3/c1-15-5-6-18(4)22(10-15)28-14-19-7-8-21(29-19)23-26-20(11-25)24(30-23)27-12-16(2)9-17(3)13-27/h5-8,10,16-17H,9,12-14H2,1-4H3/t16-,17-/m1/s1
InChIKeyHOJUHOIIRHKXCE-IAGOWNOFSA-N
MW405.50 g/mol
LogP5.48
Rot. Bonds5

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

2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 51660690) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID51660690
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)C[C@@H](C)C4)o3)o2)c1
InChIInChI=1S/C24H27N3O3/c1-15-5-6-18(4)22(10-15)28-14-19-7-8-21(29-19)23-26-20(11-25)24(30-23)27-12-16(2)9-17(3)13-27/h5-8,10,16-17H,9,12-14H2,1-4H3/t16-,17-/m1/s1
InChIKeyHOJUHOIIRHKXCE-IAGOWNOFSA-N
XLogP5.48
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,6-dimethylmorpholin-4-yl)-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 44616223
2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R)-3-methylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile
CID 51660697
2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-(4-ethylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 46270735
1-[4-cyano-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazol-5-yl]piperidine-4-carboxamide
CID 44616242
5-(diethylamino)-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 44616250
2-[5-[(3-methylphenoxy)methyl]furan-2-yl]-5-pyrrolidin-1-yl-1,3-oxazole-4-carbonitrile
CID 16958106
2-[5-[(3,4-dimethylphenoxy)methyl]furan-2-yl]-5-piperidin-1-yl-1,3-oxazole-4-carbonitrile
CID 44616216
5-[(3S)-3-methylpiperidin-1-yl]-2-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 51660694
2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-(3-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 50752779
5-[benzyl(methyl)amino]-2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 44616233
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(4-methylphenoxy)methyl]-1,3-oxazole-4-carbonitrile
CID 713880
5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-[5-[(2-methylphenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
CID 46266130

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile (CID 51660690) is 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile is Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4C[C@H](C)C[C@@H](C)C4)o3)o2)c1.
What is the InChIKey of 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is HOJUHOIIRHKXCE-IAGOWNOFSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-15-5-6-18(4)22(10-15)28-14-19-7-8-21(29-19)23-26-20(11-25)24(30-23)27-12-16(2)9-17(3)13-27/h5-8,10,16-17H,9,12-14H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile?
2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 405.50 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 51660690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).