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

C16H20N2O — CID 46785763

IUPAC3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole
SMILESCc1ccccc1-c1cc(C2CCCCCN2)no1
InChIInChI=1S/C16H20N2O/c1-12-7-4-5-8-13(12)16-11-15(18-19-16)14-9-3-2-6-10-17-14/h4-5,7-8,11,14,17H,2-3,6,9-10H2,1H3
InChIKeyPCTVPZAFIYIGSS-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.85
Rot. Bonds2

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

3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole (PubChem CID 46785763) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole
PubChem CID46785763
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole
SMILESCc1ccccc1-c1cc(C2CCCCCN2)no1
InChIInChI=1S/C16H20N2O/c1-12-7-4-5-8-13(12)16-11-15(18-19-16)14-9-3-2-6-10-17-14/h4-5,7-8,11,14,17H,2-3,6,9-10H2,1H3
InChIKeyPCTVPZAFIYIGSS-UHFFFAOYSA-N
XLogP3.85
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole?
The IUPAC name of 3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole (CID 46785763) is 3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole.
What is the SMILES notation for 3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole?
The canonical SMILES for 3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole is Cc1ccccc1-c1cc(C2CCCCCN2)no1.
What is the InChIKey of 3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole?
The InChIKey is PCTVPZAFIYIGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12-7-4-5-8-13(12)16-11-15(18-19-16)14-9-3-2-6-10-17-14/h4-5,7-8,11,14,17H,2-3,6,9-10H2,1H3.
What are the key properties of 3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole?
3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole has a molecular weight of 256.35 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-yl)-5-(2-methylphenyl)-1,2-oxazole is sourced from PubChem (CID 46785763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).