5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C20H23N3O2 — CID 6200473

IUPAC5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(/C=C/c2nc(C#N)c(N3CCCCCC3)o2)cc1
InChIInChI=1S/C20H23N3O2/c1-2-24-17-10-7-16(8-11-17)9-12-19-22-18(15-21)20(25-19)23-13-5-3-4-6-14-23/h7-12H,2-6,13-14H2,1H3/b12-9+
InChIKeyIKXZYLWIHJKPID-FMIVXFBMSA-N
MW337.42 g/mol
LogP4.50
Rot. Bonds5

About 5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 6200473) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID6200473
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(/C=C/c2nc(C#N)c(N3CCCCCC3)o2)cc1
InChIInChI=1S/C20H23N3O2/c1-2-24-17-10-7-16(8-11-17)9-12-19-22-18(15-21)20(25-19)23-13-5-3-4-6-14-23/h7-12H,2-6,13-14H2,1H3/b12-9+
InChIKeyIKXZYLWIHJKPID-FMIVXFBMSA-N
XLogP4.50
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 6200473) is 5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is CCOc1ccc(/C=C/c2nc(C#N)c(N3CCCCCC3)o2)cc1.
What is the InChIKey of 5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is IKXZYLWIHJKPID-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-2-24-17-10-7-16(8-11-17)9-12-19-22-18(15-21)20(25-19)23-13-5-3-4-6-14-23/h7-12H,2-6,13-14H2,1H3/b12-9+.
What are the key properties of 5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 337.42 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-[(E)-2-(4-ethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 6200473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).