1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone

C25H28N2O4 — CID 124963887

About 1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone

1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone (PubChem CID 124963887) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
• PubChem CID: 124963887
• Molecular Formula: C25H28N2O4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.20
• IUPAC Name: 1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
• SMILES: COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)COc3ccc(C)cc3)C2)o1
• InChI: InChI=1S/C25H28N2O4/c1-18-9-11-21(12-10-18)30-17-24(28)27-13-5-7-20(16-27)25-26-15-22(31-25)14-19-6-3-4-8-23(19)29-2/h3-4,6,8-12,15,20H,5,7,13-14,16-17H2,1-2H3/t20-/m0/s1
• InChIKey: HTLWDMBBBSOJHB-FQEVSTJZSA-N
• XLogP: 4.37
• TPSA: 64.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone?

The IUPAC name of 1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone (CID 124963887) is 1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone.

What is the SMILES notation for 1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone?

The canonical SMILES for 1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone is COc1ccccc1Cc1cnc([C@H]2CCCN(C(=O)COc3ccc(C)cc3)C2)o1.

What is the InChIKey of 1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone?

The InChIKey is HTLWDMBBBSOJHB-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-18-9-11-21(12-10-18)30-17-24(28)27-13-5-7-20(16-27)25-26-15-22(31-25)14-19-6-3-4-8-23(19)29-2/h3-4,6,8-12,15,20H,5,7,13-14,16-17H2,1-2H3/t20-/m0/s1.

What are the key properties of 1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone?

1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone has a molecular weight of 420.51 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone is sourced from PubChem (CID 124963887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).