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

C16H21N3O2S — CID 3226254

IUPAC2-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCCC(C)C(=O)N1CCCC(c2nc(-c3cccs3)no2)C1
InChIInChI=1S/C16H21N3O2S/c1-3-11(2)16(20)19-8-4-6-12(10-19)15-17-14(18-21-15)13-7-5-9-22-13/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3
InChIKeyWFTCEDRIOGXYRD-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.55
Rot. Bonds4

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

2-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 3226254) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID3226254
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCCC(C)C(=O)N1CCCC(c2nc(-c3cccs3)no2)C1
InChIInChI=1S/C16H21N3O2S/c1-3-11(2)16(20)19-8-4-6-12(10-19)15-17-14(18-21-15)13-7-5-9-22-13/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3
InChIKeyWFTCEDRIOGXYRD-UHFFFAOYSA-N
XLogP3.55
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 2-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one (CID 3226254) is 2-methyl-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-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 2-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one is CCC(C)C(=O)N1CCCC(c2nc(-c3cccs3)no2)C1.
What is the InChIKey of 2-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is WFTCEDRIOGXYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-3-11(2)16(20)19-8-4-6-12(10-19)15-17-14(18-21-15)13-7-5-9-22-13/h5,7,9,11-12H,3-4,6,8,10H2,1-2H3.
What are the key properties of 2-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
2-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one has a molecular weight of 319.43 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 3226254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).