1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one

C20H26N2O4S — CID 16747484

IUPAC1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one
SMILESO=C(CCCC1CCN(S(=O)(=O)CCc2ccccc2)CC1)c1ncco1
InChIInChI=1S/C20H26N2O4S/c23-19(20-21-12-15-26-20)8-4-7-18-9-13-22(14-10-18)27(24,25)16-11-17-5-2-1-3-6-17/h1-3,5-6,12,15,18H,4,7-11,13-14,16H2
InChIKeyIGWNUCFVHVJGLS-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.31
Rot. Bonds9

About 1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one

1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one (PubChem CID 16747484) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one
PubChem CID16747484
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one
SMILESO=C(CCCC1CCN(S(=O)(=O)CCc2ccccc2)CC1)c1ncco1
InChIInChI=1S/C20H26N2O4S/c23-19(20-21-12-15-26-20)8-4-7-18-9-13-22(14-10-18)27(24,25)16-11-17-5-2-1-3-6-17/h1-3,5-6,12,15,18H,4,7-11,13-14,16H2
InChIKeyIGWNUCFVHVJGLS-UHFFFAOYSA-N
XLogP3.31
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one?
The IUPAC name of 1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one (CID 16747484) is 1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one.
What is the SMILES notation for 1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one?
The canonical SMILES for 1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one is O=C(CCCC1CCN(S(=O)(=O)CCc2ccccc2)CC1)c1ncco1.
What is the InChIKey of 1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one?
The InChIKey is IGWNUCFVHVJGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c23-19(20-21-12-15-26-20)8-4-7-18-9-13-22(14-10-18)27(24,25)16-11-17-5-2-1-3-6-17/h1-3,5-6,12,15,18H,4,7-11,13-14,16H2.
What are the key properties of 1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one?
1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one has a molecular weight of 390.51 g/mol, XLogP of 3.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-oxazol-2-yl)-4-[1-(2-phenylethylsulfonyl)piperidin-4-yl]butan-1-one is sourced from PubChem (CID 16747484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).