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

C17H23N3O2S — CID 3226255

IUPAC2-ethyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCC(c2nc(-c3cccs3)no2)C1
InChIInChI=1S/C17H23N3O2S/c1-3-12(4-2)17(21)20-9-5-7-13(11-20)16-18-15(19-22-16)14-8-6-10-23-14/h6,8,10,12-13H,3-5,7,9,11H2,1-2H3
InChIKeyNCECZKCKWPVKCN-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.94
Rot. Bonds5

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

2-ethyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 3226255) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 2-ethyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID3226255
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name2-ethyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCCC(CC)C(=O)N1CCCC(c2nc(-c3cccs3)no2)C1
InChIInChI=1S/C17H23N3O2S/c1-3-12(4-2)17(21)20-9-5-7-13(11-20)16-18-15(19-22-16)14-8-6-10-23-14/h6,8,10,12-13H,3-5,7,9,11H2,1-2H3
InChIKeyNCECZKCKWPVKCN-UHFFFAOYSA-N
XLogP3.94
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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 2-ethyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one (CID 3226255) is 2-ethyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one is CCC(CC)C(=O)N1CCCC(c2nc(-c3cccs3)no2)C1.
What is the InChIKey of 2-ethyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is NCECZKCKWPVKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-3-12(4-2)17(21)20-9-5-7-13(11-20)16-18-15(19-22-16)14-8-6-10-23-14/h6,8,10,12-13H,3-5,7,9,11H2,1-2H3.
What are the key properties of 2-ethyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
2-ethyl-1-[3-(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, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 3226255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).