1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone

C21H28N2O5S — CID 20860780

IUPAC1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone
SMILESCOc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CC(C)CC(C)C3)c(C)o2)c1
InChIInChI=1S/C21H28N2O5S/c1-14-8-15(2)11-23(10-14)20(24)13-29(25,26)12-19-16(3)28-21(22-19)17-6-5-7-18(9-17)27-4/h5-7,9,14-15H,8,10-13H2,1-4H3
InChIKeyZBSSDAJOHNYLAM-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.08
Rot. Bonds6

About 1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone

1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone (PubChem CID 20860780) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone.

Molecular Properties

Compound Name1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone
PubChem CID20860780
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone
SMILESCOc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CC(C)CC(C)C3)c(C)o2)c1
InChIInChI=1S/C21H28N2O5S/c1-14-8-15(2)11-23(10-14)20(24)13-29(25,26)12-19-16(3)28-21(22-19)17-6-5-7-18(9-17)27-4/h5-7,9,14-15H,8,10-13H2,1-4H3
InChIKeyZBSSDAJOHNYLAM-UHFFFAOYSA-N
XLogP3.08
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone (CID 20860780) is 1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone.
What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone is COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CC(C)CC(C)C3)c(C)o2)c1.
What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
The InChIKey is ZBSSDAJOHNYLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-14-8-15(2)11-23(10-14)20(24)13-29(25,26)12-19-16(3)28-21(22-19)17-6-5-7-18(9-17)27-4/h5-7,9,14-15H,8,10-13H2,1-4H3.
What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone?
1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone has a molecular weight of 420.53 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylpiperidin-1-yl)-2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfonyl]ethanone is sourced from PubChem (CID 20860780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).