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

C21H26N6O2 — CID 91891904

IUPAC2-(3-methylphenyl)-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCC(n3cc(-c4nc(C(C)C)no4)nn3)CC2)c1
InChIInChI=1S/C21H26N6O2/c1-14(2)20-22-21(29-24-20)18-13-27(25-23-18)17-7-9-26(10-8-17)19(28)12-16-6-4-5-15(3)11-16/h4-6,11,13-14,17H,7-10,12H2,1-3H3
InChIKeyUGCAJQUKEOFCDS-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.17
Rot. Bonds5

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

2-(3-methylphenyl)-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 91891904) 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-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone
PubChem CID91891904
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name2-(3-methylphenyl)-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone
SMILESCc1cccc(CC(=O)N2CCC(n3cc(-c4nc(C(C)C)no4)nn3)CC2)c1
InChIInChI=1S/C21H26N6O2/c1-14(2)20-22-21(29-24-20)18-13-27(25-23-18)17-7-9-26(10-8-17)19(28)12-16-6-4-5-15(3)11-16/h4-6,11,13-14,17H,7-10,12H2,1-3H3
InChIKeyUGCAJQUKEOFCDS-UHFFFAOYSA-N
XLogP3.17
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-methylphenyl)-1-[4-[4-(3-propyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone
CID 91891951
3-phenyl-1-[3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]propan-1-one
CID 91892268
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
(3-chlorophenyl)-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757687
furan-3-yl-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891862
2-phenoxy-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]propan-1-one;hydrochloride
CID 146064542
(2S)-2-phenyl-1-[(3S)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]butan-1-one
CID 99739863
(4-methoxy-2-methylphenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891877
isoquinolin-1-yl-[(3R)-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757665
(2-chloro-4-fluorophenyl)-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91891865
2-(3-chlorophenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone
CID 99757607

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 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) is 2-(3-methylphenyl)-1-[4-[4-(3-propan-2-yl-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-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenyl)-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone is Cc1cccc(CC(=O)N2CCC(n3cc(-c4nc(C(C)C)no4)nn3)CC2)c1.
What is the InChIKey of 2-(3-methylphenyl)-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is UGCAJQUKEOFCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-14(2)20-22-21(29-24-20)18-13-27(25-23-18)17-7-9-26(10-8-17)19(28)12-16-6-4-5-15(3)11-16/h4-6,11,13-14,17H,7-10,12H2,1-3H3.
What are the key properties of 2-(3-methylphenyl)-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone?
2-(3-methylphenyl)-1-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 394.48 g/mol, XLogP of 3.17, 5 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-propan-2-yl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 91891904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).