5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile

C18H21N3O2 — CID 949795

IUPAC5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1
InChIInChI=1S/C18H21N3O2/c1-2-22-15-9-7-14(8-10-15)17-20-16(13-19)18(23-17)21-11-5-3-4-6-12-21/h7-10H,2-6,11-12H2,1H3
InChIKeyCUDKABQRBQEVFQ-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.99
Rot. Bonds4

About 5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile

5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 949795) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID949795
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1
InChIInChI=1S/C18H21N3O2/c1-2-22-15-9-7-14(8-10-15)17-20-16(13-19)18(23-17)21-11-5-3-4-6-12-21/h7-10H,2-6,11-12H2,1H3
InChIKeyCUDKABQRBQEVFQ-UHFFFAOYSA-N
XLogP3.99
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.99
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-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile (CID 949795) is 5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile is CCOc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1.
What is the InChIKey of 5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is CUDKABQRBQEVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-2-22-15-9-7-14(8-10-15)17-20-16(13-19)18(23-17)21-11-5-3-4-6-12-21/h7-10H,2-6,11-12H2,1H3.
What are the key properties of 5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile?
5-(azepan-1-yl)-2-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 311.39 g/mol, XLogP of 3.99, 4 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-(4-ethoxyphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 949795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).