5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole

C13H16BrN3OS — CID 79996322

IUPAC5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(CC3CCCNC3)no2)sc1Br
InChIInChI=1S/C13H16BrN3OS/c1-8-5-10(19-12(8)14)13-16-11(17-18-13)6-9-3-2-4-15-7-9/h5,9,15H,2-4,6-7H2,1H3
InChIKeyCAOGPPSGSPOXCH-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.41
Rot. Bonds3

About 5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole

5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 79996322) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is 5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID79996322
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC Name5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2nc(CC3CCCNC3)no2)sc1Br
InChIInChI=1S/C13H16BrN3OS/c1-8-5-10(19-12(8)14)13-16-11(17-18-13)6-9-3-2-4-15-7-9/h5,9,15H,2-4,6-7H2,1H3
InChIKeyCAOGPPSGSPOXCH-UHFFFAOYSA-N
XLogP3.41
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 107965303
5-(4-bromo-2-methylphenyl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63221693
5-(2-methyl-1,3-thiazol-4-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 65198751
3-(piperidin-3-ylmethyl)-5-pyridin-4-yl-1,2,4-oxadiazole
CID 63221731
5-(2-fluoro-3-methylphenyl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 81477680
5-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63221826
5-[(3,4-dimethylphenyl)methyl]-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63222044
5-(2-chloro-6-fluorophenyl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63222141
3-(piperidin-3-ylmethyl)-5-pyridin-2-yl-1,2,4-oxadiazole;dihydrochloride
CID 146064536
1-[3-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63221785
N-methyl-1-[3-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081192
5-pyridin-4-yl-3-[[(3R)-pyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96892691

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole (CID 79996322) is 5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole is Cc1cc(-c2nc(CC3CCCNC3)no2)sc1Br.
What is the InChIKey of 5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is CAOGPPSGSPOXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-8-5-10(19-12(8)14)13-16-11(17-18-13)6-9-3-2-4-15-7-9/h5,9,15H,2-4,6-7H2,1H3.
What are the key properties of 5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 342.26 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 79996322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).