2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol

C15H19N3O2 — CID 136994446

IUPAC2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol
SMILESCc1cccc(-c2nc(N3CCCCCC3)no2)c1O
InChIInChI=1S/C15H19N3O2/c1-11-7-6-8-12(13(11)19)14-16-15(17-20-14)18-9-4-2-3-5-10-18/h6-8,19H,2-5,9-10H2,1H3
InChIKeyVOSSRPSNPPGRDI-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.13
Rot. Bonds2

About 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol

2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol (PubChem CID 136994446) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol
PubChem CID136994446
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol
SMILESCc1cccc(-c2nc(N3CCCCCC3)no2)c1O
InChIInChI=1S/C15H19N3O2/c1-11-7-6-8-12(13(11)19)14-16-15(17-20-14)18-9-4-2-3-5-10-18/h6-8,19H,2-5,9-10H2,1H3
InChIKeyVOSSRPSNPPGRDI-UHFFFAOYSA-N
XLogP3.13
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzoic acid
CID 116808545
2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806836
2-fluoro-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 106527582
6-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 116808091
4-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]morpholine
CID 147324404
2-[3-[ethyl(methyl)amino]-1,2,4-oxadiazol-5-yl]-6-methylphenol
CID 136994463
2-(3-chloro-2-pyrrolidin-1-ylphenyl)-6-methylphenol
CID 168515327
2-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)thiophen-3-ol
CID 136994389
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
CID 114916062
2-methyl-6-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136673874
2-methyl-6-(3-pyrimidin-4-yl-1,2,4-oxadiazol-5-yl)phenol
CID 137012864
4-chloro-3-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806560

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol?
The IUPAC name of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol (CID 136994446) is 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol.
What is the SMILES notation for 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol?
The canonical SMILES for 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol is Cc1cccc(-c2nc(N3CCCCCC3)no2)c1O.
What is the InChIKey of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol?
The InChIKey is VOSSRPSNPPGRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11-7-6-8-12(13(11)19)14-16-15(17-20-14)18-9-4-2-3-5-10-18/h6-8,19H,2-5,9-10H2,1H3.
What are the key properties of 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol?
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol has a molecular weight of 273.34 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-6-methylphenol is sourced from PubChem (CID 136994446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).