1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone

C17H16BrN3O2 — CID 72708553

IUPAC1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)nc2)OC1(C)c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3O2/c1-11-7-8-13(10-19-11)16-20-21(12(2)22)17(3,23-16)14-5-4-6-15(18)9-14/h4-10H,1-3H3
InChIKeyOQNDCJLMXUOXEY-UHFFFAOYSA-N
MW374.24 g/mol
LogP3.57
Rot. Bonds2

About 1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone

1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 72708553) has the molecular formula C17H16BrN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID72708553
Molecular FormulaC17H16BrN3O2
Molecular Weight374.24 g/mol
Exact Mass373.04
IUPAC Name1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(C)nc2)OC1(C)c1cccc(Br)c1
InChIInChI=1S/C17H16BrN3O2/c1-11-7-8-13(10-19-11)16-20-21(12(2)22)17(3,23-16)14-5-4-6-15(18)9-14/h4-10H,1-3H3
InChIKeyOQNDCJLMXUOXEY-UHFFFAOYSA-N
XLogP3.57
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-Dibenzyl-5-pyridin-4-yl-1,3,4-oxadiazol-3-yl)ethanone
CID 1224407
1-[5-phenyl-2-(pyridin-3-yl)-1,3,4-oxadiazol-3(2H)-yl]ethanone
CID 3157934
1-[2-(4-bromophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 72708510
1-[2-Methyl-5-(6-methyl-3-pyridinyl)-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
CID 72708551
1-[2-[4-(dimethylamino)phenyl]-5-pyridin-4-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 54578559
1-[5-(6-methyl-3-pyridinyl)-2-(4-phenylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 72708507
1-[2-Methyl-5-(6-methyl-3-pyridinyl)-2-(4-phenylphenyl)-1,3,4-oxadiazol-3-yl]ethanone
CID 72708594
1-[2-Phenyl-5-(pyridin-3-yl)-1,3,4-oxadiazol-3(2H)-yl]ethan-1-one
CID 13126391
1-[2-Methyl-2-phenyl-5-(4-pyridyl)-1,3,4-oxadiazol-3-yl]ethanone
CID 5270582
1-[5-(5-Bromopyridin-3-yl)-2-(4-fluorophenyl)-2,3-dihydro-1,3,4-oxadiazol-3-yl]ethan-1-one
CID 22576891
1-[2-(4-fluorophenyl)-5-(6-methyl-3-pyridinyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22576921
1-[2-(3-Aminopropyl)-5-(4-fluoro-3-pyridinyl)-2-phenyl-1,3,4-oxadiazol-3-yl]-2,2-dimethylpropan-1-one
CID 67416968

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone (CID 72708553) is 1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2ccc(C)nc2)OC1(C)c1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is OQNDCJLMXUOXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2/c1-11-7-8-13(10-19-11)16-20-21(12(2)22)17(3,23-16)14-5-4-6-15(18)9-14/h4-10H,1-3H3.
What are the key properties of 1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone?
1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 374.24 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)-2-methyl-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 72708553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).