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

C15H18BrN3O — CID 63138181

IUPAC3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(Cc3cccc(Br)c3)no2)CCCNC1
InChIInChI=1S/C15H18BrN3O/c1-15(6-3-7-17-10-15)14-18-13(19-20-14)9-11-4-2-5-12(16)8-11/h2,4-5,8,17H,3,6-7,9-10H2,1H3
InChIKeyGBNGXSIICJVPKP-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.06
Rot. Bonds3

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

3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole (PubChem CID 63138181) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
PubChem CID63138181
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC Name3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(Cc3cccc(Br)c3)no2)CCCNC1
InChIInChI=1S/C15H18BrN3O/c1-15(6-3-7-17-10-15)14-18-13(19-20-14)9-11-4-2-5-12(16)8-11/h2,4-5,8,17H,3,6-7,9-10H2,1H3
InChIKeyGBNGXSIICJVPKP-UHFFFAOYSA-N
XLogP3.06
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole (CID 63138181) is 3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole is CC1(c2nc(Cc3cccc(Br)c3)no2)CCCNC1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is GBNGXSIICJVPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-15(6-3-7-17-10-15)14-18-13(19-20-14)9-11-4-2-5-12(16)8-11/h2,4-5,8,17H,3,6-7,9-10H2,1H3.
What are the key properties of 3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole?
3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 336.23 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 63138181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).