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

C16H21N3O2S — CID 24804102

IUPAC3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C16H21N3O2S/c1-11(2)10-14(20)19-7-5-12(6-8-19)16-17-15(18-21-16)13-4-3-9-22-13/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyHJQIAERPAVJSEM-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.55
Rot. Bonds4

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

3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one (PubChem CID 24804102) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
PubChem CID24804102
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIInChI=1S/C16H21N3O2S/c1-11(2)10-14(20)19-7-5-12(6-8-19)16-17-15(18-21-16)13-4-3-9-22-13/h3-4,9,11-12H,5-8,10H2,1-2H3
InChIKeyHJQIAERPAVJSEM-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 3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one (CID 24804102) is 3-methyl-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-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one is CC(C)CC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1.
What is the InChIKey of 3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
The InChIKey is HJQIAERPAVJSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11(2)10-14(20)19-7-5-12(6-8-19)16-17-15(18-21-16)13-4-3-9-22-13/h3-4,9,11-12H,5-8,10H2,1-2H3.
What are the key properties of 3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one?
3-methyl-1-[4-(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 3-methyl-1-[4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 24804102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).