3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole

C14H17BrN4O — CID 62310452

IUPAC3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESBrc1ccc(Cc2noc(CN3CCNCC3)n2)cc1
InChIInChI=1S/C14H17BrN4O/c15-12-3-1-11(2-4-12)9-13-17-14(20-18-13)10-19-7-5-16-6-8-19/h1-4,16H,5-10H2
InChIKeyNJBJQVHEDLMKAX-UHFFFAOYSA-N
MW337.22 g/mol
LogP1.83
Rot. Bonds4

About 3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole

3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 62310452) has the molecular formula C14H17BrN4O and a molecular weight of 337.22 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID62310452
Molecular FormulaC14H17BrN4O
Molecular Weight337.22 g/mol
Exact Mass336.06
IUPAC Name3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESBrc1ccc(Cc2noc(CN3CCNCC3)n2)cc1
InChIInChI=1S/C14H17BrN4O/c15-12-3-1-11(2-4-12)9-13-17-14(20-18-13)10-19-7-5-16-6-8-19/h1-4,16H,5-10H2
InChIKeyNJBJQVHEDLMKAX-UHFFFAOYSA-N
XLogP1.83
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119906219
3-[(2-fluorophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62312249
3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62691902
3-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 39755777
3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
CID 56648292
3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 35101653
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 62048503
5-(piperazin-1-ylmethyl)-3-(propoxymethyl)-1,2,4-oxadiazole
CID 62310459
(3S,4R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410414
6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43329934
3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 23404141
3-(2-bromo-3,4-difluorophenyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 107537299

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (CID 62310452) is 3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is Brc1ccc(Cc2noc(CN3CCNCC3)n2)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is NJBJQVHEDLMKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O/c15-12-3-1-11(2-4-12)9-13-17-14(20-18-13)10-19-7-5-16-6-8-19/h1-4,16H,5-10H2.
What are the key properties of 3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 337.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 62310452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).