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

C17H19N3O — CID 892243

IUPAC5-(azepan-1-yl)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1cccc(-c2nc(C#N)c(N3CCCCCC3)o2)c1
InChIInChI=1S/C17H19N3O/c1-13-7-6-8-14(11-13)16-19-15(12-18)17(21-16)20-9-4-2-3-5-10-20/h6-8,11H,2-5,9-10H2,1H3
InChIKeyDLKJQXJBMKJNDO-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.90
Rot. Bonds2

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

5-(azepan-1-yl)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 892243) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile
PubChem CID892243
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name5-(azepan-1-yl)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile
SMILESCc1cccc(-c2nc(C#N)c(N3CCCCCC3)o2)c1
InChIInChI=1S/C17H19N3O/c1-13-7-6-8-14(11-13)16-19-15(12-18)17(21-16)20-9-4-2-3-5-10-20/h6-8,11H,2-5,9-10H2,1H3
InChIKeyDLKJQXJBMKJNDO-UHFFFAOYSA-N
XLogP3.90
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(azepan-1-yl)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile (CID 892243) is 5-(azepan-1-yl)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(azepan-1-yl)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(azepan-1-yl)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile is Cc1cccc(-c2nc(C#N)c(N3CCCCCC3)o2)c1.
What is the InChIKey of 5-(azepan-1-yl)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is DLKJQXJBMKJNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-13-7-6-8-14(11-13)16-19-15(12-18)17(21-16)20-9-4-2-3-5-10-20/h6-8,11H,2-5,9-10H2,1H3.
What are the key properties of 5-(azepan-1-yl)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile?
5-(azepan-1-yl)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-(3-methylphenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 892243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).