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

C20H27N3O3 — CID 3225986

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

1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 3225986) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
• PubChem CID: 3225986
• Molecular Formula: C20H27N3O3
• Molecular Weight: 357.45 g/mol
• Exact Mass: 357.21
• IUPAC Name: 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
• SMILES: COc1cccc(-c2noc(C3CCCN(C(=O)CC(C)(C)C)C3)n2)c1
• InChI: InChI=1S/C20H27N3O3/c1-20(2,3)12-17(24)23-10-6-8-15(13-23)19-21-18(22-26-19)14-7-5-9-16(11-14)25-4/h5,7,9,11,15H,6,8,10,12-13H2,1-4H3
• InChIKey: CCBXKKRMQDHAQH-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.45
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?

The IUPAC name of 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 3225986) is 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

What is the SMILES notation for 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?

The canonical SMILES for 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one is COc1cccc(-c2noc(C3CCCN(C(=O)CC(C)(C)C)C3)n2)c1.

What is the InChIKey of 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?

The InChIKey is CCBXKKRMQDHAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-20(2,3)12-17(24)23-10-6-8-15(13-23)19-21-18(22-26-19)14-7-5-9-16(11-14)25-4/h5,7,9,11,15H,6,8,10,12-13H2,1-4H3.

What are the key properties of 1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one?

1-[3-[3-(3-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-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 3225986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).