2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone

C21H26N6O2 — CID 91891951

IUPAC2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone
SMILESCCCc1noc(-c2cn(C3CCN(C(=O)Cc4cccc(C)c4)CC3)nn2)n1
InChIInChI=1S/C21H26N6O2/c1-3-5-19-22-21(29-24-19)18-14-27(25-23-18)17-8-10-26(11-9-17)20(28)13-16-7-4-6-15(2)12-16/h4,6-7,12,14,17H,3,5,8-11,13H2,1-2H3
InChIKeyQNKZOOIPXLOROW-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.00
Rot. Bonds6

About 2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone

2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 91891951) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone
PubChem CID91891951
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone
SMILESCCCc1noc(-c2cn(C3CCN(C(=O)Cc4cccc(C)c4)CC3)nn2)n1
InChIInChI=1S/C21H26N6O2/c1-3-5-19-22-21(29-24-19)18-14-27(25-23-18)17-8-10-26(11-9-17)20(28)13-16-7-4-6-15(2)12-16/h4,6-7,12,14,17H,3,5,8-11,13H2,1-2H3
InChIKeyQNKZOOIPXLOROW-UHFFFAOYSA-N
XLogP3.00
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methylphenyl)-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone
CID 91891904
(2,5-dimethylphenyl)-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891905
1-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 91891820
1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 91891759
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
2-(3-chlorophenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone
CID 99757607
2-(2-methoxyphenyl)-1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone
CID 91891758
N-(2-methoxyethyl)-1-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]triazole-4-carboxamide
CID 29258547
(3-bromophenyl)-[3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892251
3-[4-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidine-1-carbonyl]benzonitrile
CID 91891818
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-phenylmethanone
CID 99757505
(3-chlorophenyl)-[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757649

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone (CID 91891951) is 2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone is CCCc1noc(-c2cn(C3CCN(C(=O)Cc4cccc(C)c4)CC3)nn2)n1.
What is the InChIKey of 2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is QNKZOOIPXLOROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-5-19-22-21(29-24-19)18-14-27(25-23-18)17-8-10-26(11-9-17)20(28)13-16-7-4-6-15(2)12-16/h4,6-7,12,14,17H,3,5,8-11,13H2,1-2H3.
What are the key properties of 2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone?
2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 394.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91891951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).