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

C17H19N3O2 — CID 714033

IUPAC5-(azepan-1-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccccc2)oc1N1CCCCCC1
InChIInChI=1S/C17H19N3O2/c18-12-15-17(20-10-6-1-2-7-11-20)22-16(19-15)13-21-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-11,13H2
InChIKeyCQIKOXSVBGJVKI-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.51
Rot. Bonds4

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

5-(azepan-1-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile (PubChem CID 714033) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
PubChem CID714033
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name5-(azepan-1-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccccc2)oc1N1CCCCCC1
InChIInChI=1S/C17H19N3O2/c18-12-15-17(20-10-6-1-2-7-11-20)22-16(19-15)13-21-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-11,13H2
InChIKeyCQIKOXSVBGJVKI-UHFFFAOYSA-N
XLogP3.51
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.51
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-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(azepan-1-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile (CID 714033) is 5-(azepan-1-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(azepan-1-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(azepan-1-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(COc2ccccc2)oc1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is CQIKOXSVBGJVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c18-12-15-17(20-10-6-1-2-7-11-20)22-16(19-15)13-21-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-11,13H2.
What are the key properties of 5-(azepan-1-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile?
5-(azepan-1-yl)-2-(phenoxymethyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 297.36 g/mol, XLogP of 3.51, 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-(phenoxymethyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 714033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).