2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole

C18H18BrN5O — CID 15990248

IUPAC2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
SMILESBrc1cccc(-c2nnc(CN3CCN(c4ccccn4)CC3)o2)c1
InChIInChI=1S/C18H18BrN5O/c19-15-5-3-4-14(12-15)18-22-21-17(25-18)13-23-8-10-24(11-9-23)16-6-1-2-7-20-16/h1-7,12H,8-11,13H2
InChIKeyTXXZRXOCRIUFRG-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.22
Rot. Bonds4

About 2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole

2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 15990248) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID15990248
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
SMILESBrc1cccc(-c2nnc(CN3CCN(c4ccccn4)CC3)o2)c1
InChIInChI=1S/C18H18BrN5O/c19-15-5-3-4-14(12-15)18-22-21-17(25-18)13-23-8-10-24(11-9-23)16-6-1-2-7-20-16/h1-7,12H,8-11,13H2
InChIKeyTXXZRXOCRIUFRG-UHFFFAOYSA-N
XLogP3.22
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole (CID 15990248) is 2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole is Brc1cccc(-c2nnc(CN3CCN(c4ccccn4)CC3)o2)c1.
What is the InChIKey of 2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is TXXZRXOCRIUFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O/c19-15-5-3-4-14(12-15)18-22-21-17(25-18)13-23-8-10-24(11-9-23)16-6-1-2-7-20-16/h1-7,12H,8-11,13H2.
What are the key properties of 2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 400.28 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 15990248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).