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

C17H19N3O — CID 18822883

IUPAC5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2ccccc2)oc1N1CCCCCC1
InChIInChI=1S/C17H19N3O/c18-13-15-17(20-10-6-1-2-7-11-20)21-16(19-15)12-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyHROUUPXXGMMTIR-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.52
Rot. Bonds3

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

5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile (PubChem CID 18822883) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile
PubChem CID18822883
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(Cc2ccccc2)oc1N1CCCCCC1
InChIInChI=1S/C17H19N3O/c18-13-15-17(20-10-6-1-2-7-11-20)21-16(19-15)12-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyHROUUPXXGMMTIR-UHFFFAOYSA-N
XLogP3.52
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.52
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-benzyl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile (CID 18822883) is 5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile is N#Cc1nc(Cc2ccccc2)oc1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile?
The InChIKey is HROUUPXXGMMTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c18-13-15-17(20-10-6-1-2-7-11-20)21-16(19-15)12-14-8-4-3-5-9-14/h3-5,8-9H,1-2,6-7,10-12H2.
What are the key properties of 5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile?
5-(azepan-1-yl)-2-benzyl-1,3-oxazole-4-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.52, 3 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-benzyl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 18822883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).