1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

C25H31N3O2 — CID 93100921

About 1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 93100921) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
• PubChem CID: 93100921
• Molecular Formula: C25H31N3O2
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.24
• IUPAC Name: 1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
• SMILES: Cc1ccc(-c2noc([C@@H]3CCCCN3C(=O)C34CC5CC(CC(C5)C3)C4)n2)cc1
• InChI: InChI=1S/C25H31N3O2/c1-16-5-7-20(8-6-16)22-26-23(30-27-22)21-4-2-3-9-28(21)24(29)25-13-17-10-18(14-25)12-19(11-17)15-25/h5-8,17-19,21H,2-4,9-15H2,1H3/t17?,18?,19?,21-,25?/m0/s1
• InChIKey: KFVUVGIWHMMPEV-SKLOBRBISA-N
• XLogP: 5.32
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?

The IUPAC name of 1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 93100921) is 1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

What is the SMILES notation for 1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?

The canonical SMILES for 1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is Cc1ccc(-c2noc([C@@H]3CCCCN3C(=O)C34CC5CC(CC(C5)C3)C4)n2)cc1.

What is the InChIKey of 1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?

The InChIKey is KFVUVGIWHMMPEV-SKLOBRBISA-N. The full InChI is InChI=1S/C25H31N3O2/c1-16-5-7-20(8-6-16)22-26-23(30-27-22)21-4-2-3-9-28(21)24(29)25-13-17-10-18(14-25)12-19(11-17)15-25/h5-8,17-19,21H,2-4,9-15H2,1H3/t17?,18?,19?,21-,25?/m0/s1.

What are the key properties of 1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?

1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 405.54 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl-[(2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 93100921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).