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

C22H31N3O2 — CID 1454190

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

2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one (PubChem CID 1454190) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
• PubChem CID: 1454190
• Molecular Formula: C22H31N3O2
• Molecular Weight: 369.51 g/mol
• Exact Mass: 369.24
• IUPAC Name: 2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
• SMILES: CCC(CC)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(C)C)cc3)no2)C1
• InChI: InChI=1S/C22H31N3O2/c1-5-16(6-2)22(26)25-13-7-8-19(14-25)21-23-20(24-27-21)18-11-9-17(10-12-18)15(3)4/h9-12,15-16,19H,5-8,13-14H2,1-4H3/t19-/m1/s1
• InChIKey: YXDJJNXEHURQQP-LJQANCHMSA-N
• XLogP: 5.00
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	369.51
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one?

The IUPAC name of 2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one (CID 1454190) is 2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one.

What is the SMILES notation for 2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one?

The canonical SMILES for 2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCC[C@@H](c2nc(-c3ccc(C(C)C)cc3)no2)C1.

What is the InChIKey of 2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one?

The InChIKey is YXDJJNXEHURQQP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-5-16(6-2)22(26)25-13-7-8-19(14-25)21-23-20(24-27-21)18-11-9-17(10-12-18)15(3)4/h9-12,15-16,19H,5-8,13-14H2,1-4H3/t19-/m1/s1.

What are the key properties of 2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one?

2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one has a molecular weight of 369.51 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 1454190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).