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

C26H28N4O3 — CID 124989681

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

1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (PubChem CID 124989681) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
• PubChem CID: 124989681
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone
• SMILES: COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)Cn3c(C)nc4ccccc43)o2)c1
• InChI: InChI=1S/C26H28N4O3/c1-18-28-22-10-3-4-11-23(22)30(18)17-25(31)29-13-6-5-12-24(29)26-27-16-21(33-26)15-19-8-7-9-20(14-19)32-2/h3-4,7-11,14,16,24H,5-6,12-13,15,17H2,1-2H3/t24-/m0/s1
• InChIKey: OWBIMDWUYANMMU-DEOSSOPVSA-N
• XLogP: 4.69
• TPSA: 73.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone (CID 124989681) is 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone.

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

The canonical SMILES for 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is COc1cccc(Cc2cnc([C@@H]3CCCCN3C(=O)Cn3c(C)nc4ccccc43)o2)c1.

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

The InChIKey is OWBIMDWUYANMMU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-18-28-22-10-3-4-11-23(22)30(18)17-25(31)29-13-6-5-12-24(29)26-27-16-21(33-26)15-19-8-7-9-20(14-19)32-2/h3-4,7-11,14,16,24H,5-6,12-13,15,17H2,1-2H3/t24-/m0/s1.

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

1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone has a molecular weight of 444.54 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methylbenzimidazol-1-yl)ethanone is sourced from PubChem (CID 124989681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).