2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone

C17H24N6O3 — CID 136546047

IUPAC2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
SMILESCC(=O)c1cn(CC(=O)N2CCCCCC2c2noc(C(C)C)n2)nn1
InChIInChI=1S/C17H24N6O3/c1-11(2)17-18-16(20-26-17)14-7-5-4-6-8-23(14)15(25)10-22-9-13(12(3)24)19-21-22/h9,11,14H,4-8,10H2,1-3H3
InChIKeyPWUSAJIAMAVSDI-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.13
Rot. Bonds5

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

2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone (PubChem CID 136546047) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is 2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
PubChem CID136546047
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
SMILESCC(=O)c1cn(CC(=O)N2CCCCCC2c2noc(C(C)C)n2)nn1
InChIInChI=1S/C17H24N6O3/c1-11(2)17-18-16(20-26-17)14-7-5-4-6-8-23(14)15(25)10-22-9-13(12(3)24)19-21-22/h9,11,14H,4-8,10H2,1-3H3
InChIKeyPWUSAJIAMAVSDI-UHFFFAOYSA-N
XLogP2.13
TPSA107.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclopropyl-5-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]pentane-1,5-dione
CID 166235513
2-[(2S)-1-acetylpiperidin-2-yl]-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
CID 95779546
2-(5-methyl-1,3,4-oxadiazol-2-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 164642495
[(2R)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-2-ylmethanone
CID 97345487
2-indol-1-yl-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
CID 95779588
2-(1H-indol-3-yl)-1-[(2R)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
CID 95779559
3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 136511978
1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95779586
[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 75475057
2-(2,3-dihydro-1H-inden-5-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
CID 95779584
(2-fluoro-4-pyridinyl)-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 97345492
[5-(methoxymethyl)furan-2-yl]-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 97345500

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The IUPAC name of 2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone (CID 136546047) is 2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone is CC(=O)c1cn(CC(=O)N2CCCCCC2c2noc(C(C)C)n2)nn1.
What is the InChIKey of 2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
The InChIKey is PWUSAJIAMAVSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-11(2)17-18-16(20-26-17)14-7-5-4-6-8-23(14)15(25)10-22-9-13(12(3)24)19-21-22/h9,11,14H,4-8,10H2,1-3H3.
What are the key properties of 2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone?
2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone has a molecular weight of 360.42 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyltriazol-1-yl)-1-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone is sourced from PubChem (CID 136546047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).