2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole

C₁₈H₂₆N₂O — CID 176809535

About 2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole

2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole (PubChem CID 176809535) has the molecular formula C₁₈H₂₆N₂O and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole
• PubChem CID: 176809535
• Molecular Formula: C₁₈H₂₆N₂O
• Molecular Weight: 286.42 g/mol
• Exact Mass: 286.20
• IUPAC Name: 2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole
• SMILES: CC[C@H]1C[C@@H](c2nc3cc(C)ccc3o2)CCN1C(C)C
• InChI: InChI=1S/C18H26N2O/c1-5-15-11-14(8-9-20(15)12(2)3)18-19-16-10-13(4)6-7-17(16)21-18/h6-7,10,12,14-15H,5,8-9,11H2,1-4H3/t14-,15-/m0/s1
• InChIKey: WVPSIPNOVQGXDK-GJZGRUSLSA-N
• XLogP: 4.50
• TPSA: 29.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	286.42
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole?

The IUPAC name of 2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole (CID 176809535) is 2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole.

What is the SMILES notation for 2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole?

The canonical SMILES for 2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole is CC[C@H]1C[C@@H](c2nc3cc(C)ccc3o2)CCN1C(C)C.

What is the InChIKey of 2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole?

The InChIKey is WVPSIPNOVQGXDK-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H26N2O/c1-5-15-11-14(8-9-20(15)12(2)3)18-19-16-10-13(4)6-7-17(16)21-18/h6-7,10,12,14-15H,5,8-9,11H2,1-4H3/t14-,15-/m0/s1.

What are the key properties of 2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole?

2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole has a molecular weight of 286.42 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-2-ethyl-1-propan-2-ylpiperidin-4-yl]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 176809535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176809535 — identifiers, structure, computed properties (public domain)

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