2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile

C20H23N3O3 — CID 4750532

IUPAC2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(C=Cc2nc(C#N)c(N3CCC(C)CC3)o2)cc1OC
InChIInChI=1S/C20H23N3O3/c1-14-8-10-23(11-9-14)20-16(13-21)22-19(26-20)7-5-15-4-6-17(24-2)18(12-15)25-3/h4-7,12,14H,8-11H2,1-3H3
InChIKeyDVZOZVCZNSSHCW-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.97
Rot. Bonds5

About 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile

2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 4750532) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
PubChem CID4750532
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
SMILESCOc1ccc(C=Cc2nc(C#N)c(N3CCC(C)CC3)o2)cc1OC
InChIInChI=1S/C20H23N3O3/c1-14-8-10-23(11-9-14)20-16(13-21)22-19(26-20)7-5-15-4-6-17(24-2)18(12-15)25-3/h4-7,12,14H,8-11H2,1-3H3
InChIKeyDVZOZVCZNSSHCW-UHFFFAOYSA-N
XLogP3.97
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 6200367
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-phenylpiperazin-1-yl)-1,3-oxazole-4-carbonitrile
CID 6200373
2-[2-(3-methoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile
CID 4750470
5-(4-methylpiperidin-1-yl)-2-[(E)-2-phenylethenyl]-1,3-oxazole-4-carbonitrile
CID 18822627
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 172898226
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647433
5-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647435
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-5-[4-(4-ethoxybenzoyl)piperazin-1-yl]-1,3-oxazole-4-carbonitrile
CID 16647452
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 40761977
5-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 6200332
5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 45490594
5-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 16647663

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile (CID 4750532) is 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile is COc1ccc(C=Cc2nc(C#N)c(N3CCC(C)CC3)o2)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is DVZOZVCZNSSHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-8-10-23(11-9-14)20-16(13-21)22-19(26-20)7-5-15-4-6-17(24-2)18(12-15)25-3/h4-7,12,14H,8-11H2,1-3H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile?
2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 353.42 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethenyl]-5-(4-methylpiperidin-1-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4750532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).