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

C25H27ClN2O4 — CID 124942386

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

1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone (PubChem CID 124942386) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
• PubChem CID: 124942386
• Molecular Formula: C25H27ClN2O4
• Molecular Weight: 454.95 g/mol
• Exact Mass: 454.17
• IUPAC Name: 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
• SMILES: COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1
• InChI: InChI=1S/C25H27ClN2O4/c1-17-9-10-22(23(12-17)30-2)31-16-24(29)28-11-5-7-19(15-28)25-27-14-20(32-25)13-18-6-3-4-8-21(18)26/h3-4,6,8-10,12,14,19H,5,7,11,13,15-16H2,1-2H3/t19-/m0/s1
• InChIKey: AUNJWCCHVFQAJX-IBGZPJMESA-N
• XLogP: 5.02
• TPSA: 64.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.95
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone (CID 124942386) is 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone.

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

The canonical SMILES for 1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone is COc1cc(C)ccc1OCC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3Cl)o2)C1.

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

The InChIKey is AUNJWCCHVFQAJX-IBGZPJMESA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-17-9-10-22(23(12-17)30-2)31-16-24(29)28-11-5-7-19(15-28)25-27-14-20(32-25)13-18-6-3-4-8-21(18)26/h3-4,6,8-10,12,14,19H,5,7,11,13,15-16H2,1-2H3/t19-/m0/s1.

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

1-[(3S)-3-[5-[(2-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone has a molecular weight of 454.95 g/mol, XLogP of 5.02, 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-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone is sourced from PubChem (CID 124942386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).