1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone

C21H28N2O4S — CID 58145717

IUPAC1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(-c3cnco3)cc2)CC1
InChIInChI=1S/C21H28N2O4S/c1-21(2,3)28(25,26)14-17-8-10-23(11-9-17)20(24)12-16-4-6-18(7-5-16)19-13-22-15-27-19/h4-7,13,15,17H,8-12,14H2,1-3H3
InChIKeyJLSUVLNCKJBUMB-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.34
Rot. Bonds5

About 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone

1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone (PubChem CID 58145717) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone
PubChem CID58145717
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(-c3cnco3)cc2)CC1
InChIInChI=1S/C21H28N2O4S/c1-21(2,3)28(25,26)14-17-8-10-23(11-9-17)20(24)12-16-4-6-18(7-5-16)19-13-22-15-27-19/h4-7,13,15,17H,8-12,14H2,1-3H3
InChIKeyJLSUVLNCKJBUMB-UHFFFAOYSA-N
XLogP3.34
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(4-phenylphenyl)ethanone
CID 58143733
4-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-N,N-di(propan-2-yl)benzamide
CID 58144605
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(2,3-dimethylcyclopentyl)oxyphenyl]ethanone
CID 58144780
2-(1-benzothiophen-6-yl)-1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]ethanone
CID 58144680
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(3-morpholin-4-ylphenyl)ethanone
CID 58144710
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-(7-methyl-1,3-benzodioxol-5-yl)ethanone
CID 58144932
6-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-8-ethylchromen-2-one
CID 58143753
2-[4-(aminomethyl)phenyl]-1-(4-ethylpiperidin-1-yl)ethanone
CID 63591376
2-(4-chlorophenyl)-1-[4-(methylsulfonylmethyl)piperidin-1-yl]ethanone
CID 110736048
1-[4-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63397980
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-dimethylphenyl]ethanone
CID 58144984
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-phenylphenyl)ethanone
CID 90585167

Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone (CID 58145717) is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone is CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc(-c3cnco3)cc2)CC1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone?
The InChIKey is JLSUVLNCKJBUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-21(2,3)28(25,26)14-17-8-10-23(11-9-17)20(24)12-16-4-6-18(7-5-16)19-13-22-15-27-19/h4-7,13,15,17H,8-12,14H2,1-3H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone?
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone has a molecular weight of 404.53 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-[4-(1,3-oxazol-5-yl)phenyl]ethanone is sourced from PubChem (CID 58145717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).