1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone

C20H27N3O3 — CID 60585567

IUPAC1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone
SMILESCCCCc1nc(-c2ccc(OCC(=O)N3CCCCCC3)cc2)no1
InChIInChI=1S/C20H27N3O3/c1-2-3-8-18-21-20(22-26-18)16-9-11-17(12-10-16)25-15-19(24)23-13-6-4-5-7-14-23/h9-12H,2-8,13-15H2,1H3
InChIKeyLRYKFVPZLAIUGW-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.86
Rot. Bonds7

About 1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone

1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone (PubChem CID 60585567) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone
PubChem CID60585567
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone
SMILESCCCCc1nc(-c2ccc(OCC(=O)N3CCCCCC3)cc2)no1
InChIInChI=1S/C20H27N3O3/c1-2-3-8-18-21-20(22-26-18)16-9-11-17(12-10-16)25-15-19(24)23-13-6-4-5-7-14-23/h9-12H,2-8,13-15H2,1H3
InChIKeyLRYKFVPZLAIUGW-UHFFFAOYSA-N
XLogP3.86
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 55570462
2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
CID 47506456
4-[3-[3-ethoxy-4-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]-1-piperidin-1-ylbutan-1-one
CID 121308085
2-(4-methoxyphenoxy)-1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 91916671
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 60585503
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
1-(azepan-1-yl)-2-[2-[5-[(4-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanone
CID 50753390
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 30462007
N-(2-acetylphenyl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]acetamide
CID 60585376
(3S)-1-[3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]pyrrolidine-3-carboxylic acid
CID 125118228
2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 25238363

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone (CID 60585567) is 1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone is CCCCc1nc(-c2ccc(OCC(=O)N3CCCCCC3)cc2)no1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone?
The InChIKey is LRYKFVPZLAIUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-2-3-8-18-21-20(22-26-18)16-9-11-17(12-10-16)25-15-19(24)23-13-6-4-5-7-14-23/h9-12H,2-8,13-15H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone?
1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone has a molecular weight of 357.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(5-butyl-1,2,4-oxadiazol-3-yl)phenoxy]ethanone is sourced from PubChem (CID 60585567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).