2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one

C21H29N3O2 — CID 3225938

IUPAC2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)c1ccc(-c2noc(C3CCCN(C(=O)C(C)(C)C)C3)n2)cc1
InChIInChI=1S/C21H29N3O2/c1-14(2)15-8-10-16(11-9-15)18-22-19(26-23-18)17-7-6-12-24(13-17)20(25)21(3,4)5/h8-11,14,17H,6-7,12-13H2,1-5H3
InChIKeyXUTGXLBBPDOICF-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.61
Rot. Bonds3

About 2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 3225938) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
PubChem CID3225938
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)c1ccc(-c2noc(C3CCCN(C(=O)C(C)(C)C)C3)n2)cc1
InChIInChI=1S/C21H29N3O2/c1-14(2)15-8-10-16(11-9-15)18-22-19(26-23-18)17-7-6-12-24(13-17)20(25)21(3,4)5/h8-11,14,17H,6-7,12-13H2,1-5H3
InChIKeyXUTGXLBBPDOICF-UHFFFAOYSA-N
XLogP4.61
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 3953724
2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 1454190
(2,6-difluorophenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1454106
2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 99021860
(2,6-dimethoxyphenyl)-[(3S)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1454269
N-(2-methylphenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 655381
N-(2-fluorophenyl)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
CID 6487206
2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpentan-1-one
CID 119768486
1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 4646807
1-[(3S)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 812533
(2R)-2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 119314838
(2,3-dimethoxyphenyl)-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3225956

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one (CID 3225938) is 2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one is CC(C)c1ccc(-c2noc(C3CCCN(C(=O)C(C)(C)C)C3)n2)cc1.
What is the InChIKey of 2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is XUTGXLBBPDOICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-14(2)15-8-10-16(11-9-15)18-22-19(26-23-18)17-7-6-12-24(13-17)20(25)21(3,4)5/h8-11,14,17H,6-7,12-13H2,1-5H3.
What are the key properties of 2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 355.48 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 3225938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).