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

C17H23N3O2S — CID 24804100

IUPAC3,3-dimethyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C17H23N3O2S/c1-17(2,3)11-14(21)20-8-6-12(7-9-20)16-18-15(19-22-16)13-5-4-10-23-13/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyCCCLQEZHKTWTKL-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.94
Rot. Bonds3

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

3,3-dimethyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 24804100) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID24804100
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3,3-dimethyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C17H23N3O2S/c1-17(2,3)11-14(21)20-8-6-12(7-9-20)16-18-15(19-22-16)13-5-4-10-23-13/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeyCCCLQEZHKTWTKL-UHFFFAOYSA-N
XLogP3.94
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one (CID 24804100) is 3,3-dimethyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is CCCLQEZHKTWTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-17(2,3)11-14(21)20-8-6-12(7-9-20)16-18-15(19-22-16)13-5-4-10-23-13/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one has a molecular weight of 333.46 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 24804100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).