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

C12H13Br2N3OS — CID 107965303

IUPAC5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
SMILESBrc1cc(-c2nc(CC3CCCNC3)no2)c(Br)s1
InChIInChI=1S/C12H13Br2N3OS/c13-9-5-8(11(14)19-9)12-16-10(17-18-12)4-7-2-1-3-15-6-7/h5,7,15H,1-4,6H2
InChIKeyJODMKZAHEBATMC-UHFFFAOYSA-N
MW407.13 g/mol
LogP3.87
Rot. Bonds3

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

5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole (PubChem CID 107965303) has the molecular formula C12H13Br2N3OS and a molecular weight of 407.13 g/mol. Its IUPAC name is 5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
PubChem CID107965303
Molecular FormulaC12H13Br2N3OS
Molecular Weight407.13 g/mol
Exact Mass404.91
IUPAC Name5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
SMILESBrc1cc(-c2nc(CC3CCCNC3)no2)c(Br)s1
InChIInChI=1S/C12H13Br2N3OS/c13-9-5-8(11(14)19-9)12-16-10(17-18-12)4-7-2-1-3-15-6-7/h5,7,15H,1-4,6H2
InChIKeyJODMKZAHEBATMC-UHFFFAOYSA-N
XLogP3.87
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.13
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-bromo-4-methylthiophen-2-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 79996322
5-(4-bromo-2-methylphenyl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63221693
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-(2-methyl-1,3-thiazol-4-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 65198751
5-(3-methoxyphenyl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63221826
3-(piperidin-3-ylmethyl)-5-pyridin-2-yl-1,2,4-oxadiazole;dihydrochloride
CID 146064536
5-(2-chloro-6-fluorophenyl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63222141
5-pyridin-4-yl-3-[[(3R)-pyrrolidin-3-yl]methyl]-1,2,4-oxadiazole
CID 96892691
3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 115081751
5-pyridin-4-yl-3-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;dihydrochloride
CID 171321103
1-[3-(piperidin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63221785

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole (CID 107965303) is 5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole is Brc1cc(-c2nc(CC3CCCNC3)no2)c(Br)s1.
What is the InChIKey of 5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is JODMKZAHEBATMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3OS/c13-9-5-8(11(14)19-9)12-16-10(17-18-12)4-7-2-1-3-15-6-7/h5,7,15H,1-4,6H2.
What are the key properties of 5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole?
5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 407.13 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dibromothiophen-3-yl)-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 107965303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).