2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one

C16H21N3O2S — CID 99021860

IUPAC2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC[C@@H](c2nc(-c3ccsc3)no2)C1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)15(20)19-7-4-5-11(9-19)14-17-13(18-21-14)12-6-8-22-10-12/h6,8,10-11H,4-5,7,9H2,1-3H3/t11-/m1/s1
InChIKeyQJQNDTIDUFSJDF-LLVKDONJSA-N
MW319.43 g/mol
LogP3.55
Rot. Bonds2

About 2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 99021860) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID99021860
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC[C@@H](c2nc(-c3ccsc3)no2)C1
InChIInChI=1S/C16H21N3O2S/c1-16(2,3)15(20)19-7-4-5-11(9-19)14-17-13(18-21-14)12-6-8-22-10-12/h6,8,10-11H,4-5,7,9H2,1-3H3/t11-/m1/s1
InChIKeyQJQNDTIDUFSJDF-LLVKDONJSA-N
XLogP3.55
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 3953724
2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 3225938
(5-methyl-1,2-oxazol-4-yl)-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 68925744
1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 4646807
2-amino-1-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-methylpentan-1-one
CID 119768486
N-(4-methylphenyl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 121097314
(3,5-dimethoxyphenyl)-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121097054
[2-methyl-1-oxo-1-[(3R)-3-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]propan-2-yl] acetate
CID 99878997
(5-chlorothiophen-2-yl)-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121097181
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone
CID 121097186
(3-chlorophenyl)-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 121097062
(3-methoxyphenyl)-[3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 71784245

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one (CID 99021860) is 2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCC[C@@H](c2nc(-c3ccsc3)no2)C1.
What is the InChIKey of 2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is QJQNDTIDUFSJDF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-16(2,3)15(20)19-7-4-5-11(9-19)14-17-13(18-21-14)12-6-8-22-10-12/h6,8,10-11H,4-5,7,9H2,1-3H3/t11-/m1/s1.
What are the key properties of 2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 319.43 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(3R)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 99021860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).