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

C11H11Br2N3OS — CID 80538814

IUPAC5-(4,5-dibromothiophen-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole
SMILESBrc1cc(-c2nc(C3CCNCC3)no2)sc1Br
InChIInChI=1S/C11H11Br2N3OS/c12-7-5-8(18-9(7)13)11-15-10(16-17-11)6-1-3-14-4-2-6/h5-6,14H,1-4H2
InChIKeyVSHZZIYHGSMMRE-UHFFFAOYSA-N
MW393.10 g/mol
LogP3.79
Rot. Bonds2

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

5-(4,5-dibromothiophen-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole (PubChem CID 80538814) has the molecular formula C11H11Br2N3OS and a molecular weight of 393.10 g/mol. Its IUPAC name is 5-(4,5-dibromothiophen-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4,5-dibromothiophen-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole
PubChem CID80538814
Molecular FormulaC11H11Br2N3OS
Molecular Weight393.10 g/mol
Exact Mass390.90
IUPAC Name5-(4,5-dibromothiophen-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole
SMILESBrc1cc(-c2nc(C3CCNCC3)no2)sc1Br
InChIInChI=1S/C11H11Br2N3OS/c12-7-5-8(18-9(7)13)11-15-10(16-17-11)6-1-3-14-4-2-6/h5-6,14H,1-4H2
InChIKeyVSHZZIYHGSMMRE-UHFFFAOYSA-N
XLogP3.79
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.10
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dibromothiophen-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(4,5-dibromothiophen-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole (CID 80538814) is 5-(4,5-dibromothiophen-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4,5-dibromothiophen-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(4,5-dibromothiophen-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole is Brc1cc(-c2nc(C3CCNCC3)no2)sc1Br.
What is the InChIKey of 5-(4,5-dibromothiophen-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole?
The InChIKey is VSHZZIYHGSMMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2N3OS/c12-7-5-8(18-9(7)13)11-15-10(16-17-11)6-1-3-14-4-2-6/h5-6,14H,1-4H2.
What are the key properties of 5-(4,5-dibromothiophen-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole?
5-(4,5-dibromothiophen-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole has a molecular weight of 393.10 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dibromothiophen-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 80538814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).