1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone

C25H28N2O3 — CID 125001091

IUPAC1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
SMILESCc1cccc(C)c1OCC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1
InChIInChI=1S/C25H28N2O3/c1-18-8-6-9-19(2)24(18)29-17-23(28)27-13-7-12-21(16-27)25-26-15-22(30-25)14-20-10-4-3-5-11-20/h3-6,8-11,15,21H,7,12-14,16-17H2,1-2H3/t21-/m0/s1
InChIKeySAKPBTJUUWPLOY-NRFANRHFSA-N
MW404.51 g/mol
LogP4.67
Rot. Bonds6

About 1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone

1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone (PubChem CID 125001091) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
PubChem CID125001091
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
SMILESCc1cccc(C)c1OCC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1
InChIInChI=1S/C25H28N2O3/c1-18-8-6-9-19(2)24(18)29-17-23(28)27-13-7-12-21(16-27)25-26-15-22(30-25)14-20-10-4-3-5-11-20/h3-6,8-11,15,21H,7,12-14,16-17H2,1-2H3/t21-/m0/s1
InChIKeySAKPBTJUUWPLOY-NRFANRHFSA-N
XLogP4.67
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone with MolForge

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Related Compounds

1-[(3R)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 125007547
1-[(3R)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 125017490
1-[3-[5-[(4-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2,6-dimethoxyphenoxy)ethanone
CID 132779987
1-[(3S)-3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 124980496
2-(2,6-dimethoxyphenoxy)-1-[3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 132779828
1-[3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 110119807
2-(2,6-dimethoxyphenoxy)-1-[(3S)-3-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 129454065
2-(4-methoxyphenoxy)-1-[3-[5-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
CID 110119432
1-[(3R)-3-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-(4-methylphenoxy)ethanone
CID 129457194
[(3R)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124957437
[(3R)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 124952533
1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 125018171

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone?
The IUPAC name of 1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone (CID 125001091) is 1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone is Cc1cccc(C)c1OCC(=O)N1CCC[C@H](c2ncc(Cc3ccccc3)o2)C1.
What is the InChIKey of 1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone?
The InChIKey is SAKPBTJUUWPLOY-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-18-8-6-9-19(2)24(18)29-17-23(28)27-13-7-12-21(16-27)25-26-15-22(30-25)14-20-10-4-3-5-11-20/h3-6,8-11,15,21H,7,12-14,16-17H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone?
1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone has a molecular weight of 404.51 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(5-benzyl-1,3-oxazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone is sourced from PubChem (CID 125001091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).