1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one

C20H27N3O3 — CID 42760440

IUPAC1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(-c2noc(C3CCN(C(=O)CC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C20H27N3O3/c1-20(2,3)13-17(24)23-11-9-15(10-12-23)19-21-18(22-26-19)14-5-7-16(25-4)8-6-14/h5-8,15H,9-13H2,1-4H3
InChIKeyPNBPYFNGFXNELI-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.89
Rot. Bonds4

About 1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 42760440) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID42760440
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(-c2noc(C3CCN(C(=O)CC(C)(C)C)CC3)n2)cc1
InChIInChI=1S/C20H27N3O3/c1-20(2,3)13-17(24)23-11-9-15(10-12-23)19-21-18(22-26-19)14-5-7-16(25-4)8-6-14/h5-8,15H,9-13H2,1-4H3
InChIKeyPNBPYFNGFXNELI-UHFFFAOYSA-N
XLogP3.89
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

1-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760259
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]nonan-1-one
CID 3941712
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide
CID 42760461
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 3590042
(E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 6142829
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 91946497
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 91946535
1-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 42760396
(3R)-1-[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,5,5-trimethylhexan-1-one
CID 7297202
1-[4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 134478036
(2-bromophenyl)-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3942200
4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbaldehyde
CID 137439420

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 42760440) is 1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one is COc1ccc(-c2noc(C3CCN(C(=O)CC(C)(C)C)CC3)n2)cc1.
What is the InChIKey of 1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is PNBPYFNGFXNELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-20(2,3)13-17(24)23-11-9-15(10-12-23)19-21-18(22-26-19)14-5-7-16(25-4)8-6-14/h5-8,15H,9-13H2,1-4H3.
What are the key properties of 1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 357.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 42760440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).