1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one

C26H28N6O3 — CID 71843352

IUPAC1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one
SMILESCOc1ccc(C=Cc2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCCCCC3)no2)cc1
InChIInChI=1S/C26H28N6O3/c1-34-21-10-6-19(7-11-21)8-13-24-27-26(29-35-24)20-9-12-23-22(18-20)28-30-32(23)17-14-25(33)31-15-4-2-3-5-16-31/h6-13,18H,2-5,14-17H2,1H3
InChIKeyUHFCGPISABYTJH-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.45
Rot. Bonds7

About 1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one

1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one (PubChem CID 71843352) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one
PubChem CID71843352
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one
SMILESCOc1ccc(C=Cc2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCCCCC3)no2)cc1
InChIInChI=1S/C26H28N6O3/c1-34-21-10-6-19(7-11-21)8-13-24-27-26(29-35-24)20-9-12-23-22(18-20)28-30-32(23)17-14-25(33)31-15-4-2-3-5-16-31/h6-13,18H,2-5,14-17H2,1H3
InChIKeyUHFCGPISABYTJH-UHFFFAOYSA-N
XLogP4.45
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53121512
3-[5-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53031731
3-[5-[5-[2-(2-chlorophenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-piperidin-1-ylpropan-1-one
CID 71843361
3-[5-[5-[2-(furan-2-yl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 71843364
3-[5-[5-(3,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 53121404
3-[5-[5-[2-(4-methylphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 71843375
1-pyrrolidin-1-yl-3-[5-[5-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one
CID 53121445
1-(4-methylphenyl)-4-[3-[1-(3-oxo-3-pyrrolidin-1-ylpropyl)benzotriazol-5-yl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 53121393
3-(1-cyclopentylbenzotriazol-5-yl)-5-[(E)-2-phenylethenyl]-1,2,4-oxadiazole
CID 53009475
3-[5-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]benzimidazol-1-yl]-1-morpholin-4-ylpropan-1-one
CID 53031830
3-(3,4-dimethoxyphenyl)-5-(2-phenylethenyl)-1,2,4-oxadiazole
CID 2994581
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 78835844

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one (CID 71843352) is 1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one is COc1ccc(C=Cc2nc(-c3ccc4c(c3)nnn4CCC(=O)N3CCCCCC3)no2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one?
The InChIKey is UHFCGPISABYTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-34-21-10-6-19(7-11-21)8-13-24-27-26(29-35-24)20-9-12-23-22(18-20)28-30-32(23)17-14-25(33)31-15-4-2-3-5-16-31/h6-13,18H,2-5,14-17H2,1H3.
What are the key properties of 1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one?
1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one has a molecular weight of 472.55 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[5-[5-[2-(4-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]benzotriazol-1-yl]propan-1-one is sourced from PubChem (CID 71843352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).