1-[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone

C24H25ClN2O4 — CID 124980496

About 1-[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone

1-[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone (PubChem CID 124980496) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is 1-[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
• PubChem CID: 124980496
• Molecular Formula: C24H25ClN2O4
• Molecular Weight: 440.93 g/mol
• Exact Mass: 440.15
• IUPAC Name: 1-[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
• SMILES: COc1ccccc1OCC(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1
• InChI: InChI=1S/C24H25ClN2O4/c1-29-21-9-2-3-10-22(21)30-16-23(28)27-11-5-7-18(15-27)24-26-14-20(31-24)13-17-6-4-8-19(25)12-17/h2-4,6,8-10,12,14,18H,5,7,11,13,15-16H2,1H3/t18-/m0/s1
• InChIKey: MJHOFJQHXHQLRM-SFHVURJKSA-N
• XLogP: 4.71
• 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	440.93
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone (CID 124980496) is 1-[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone.

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

The canonical SMILES for 1-[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone is COc1ccccc1OCC(=O)N1CCC[C@H](c2ncc(Cc3cccc(Cl)c3)o2)C1.

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

The InChIKey is MJHOFJQHXHQLRM-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-29-21-9-2-3-10-22(21)30-16-23(28)27-11-5-7-18(15-27)24-26-14-20(31-24)13-17-6-4-8-19(25)12-17/h2-4,6,8-10,12,14,18H,5,7,11,13,15-16H2,1H3/t18-/m0/s1.

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

1-[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone has a molecular weight of 440.93 g/mol, XLogP of 4.71, 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-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone is sourced from PubChem (CID 124980496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).