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

C14H17BrN4O — CID 65449579

IUPAC2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
SMILESCC1CN(Cc2nnc(-c3ccccc3Br)o2)CCN1
InChIInChI=1S/C14H17BrN4O/c1-10-8-19(7-6-16-10)9-13-17-18-14(20-13)11-4-2-3-5-12(11)15/h2-5,10,16H,6-9H2,1H3
InChIKeyOKFIUAQEABXGRV-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.29
Rot. Bonds3

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

2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole (PubChem CID 65449579) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
PubChem CID65449579
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
SMILESCC1CN(Cc2nnc(-c3ccccc3Br)o2)CCN1
InChIInChI=1S/C14H17BrN4O/c1-10-8-19(7-6-16-10)9-13-17-18-14(20-13)11-4-2-3-5-12(11)15/h2-5,10,16H,6-9H2,1H3
InChIKeyOKFIUAQEABXGRV-UHFFFAOYSA-N
XLogP2.29
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole (CID 65449579) is 2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole is CC1CN(Cc2nnc(-c3ccccc3Br)o2)CCN1.
What is the InChIKey of 2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is OKFIUAQEABXGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c1-10-8-19(7-6-16-10)9-13-17-18-14(20-13)11-4-2-3-5-12(11)15/h2-5,10,16H,6-9H2,1H3.
What are the key properties of 2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole?
2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 337.22 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-[(3-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 65449579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).