(2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

C21H20BrN3O2 — CID 3226147

IUPAC(2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4Br)C3)n2)cc1
InChIInChI=1S/C21H20BrN3O2/c1-14-8-10-15(11-9-14)19-23-20(27-24-19)16-5-4-12-25(13-16)21(26)17-6-2-3-7-18(17)22/h2-3,6-11,16H,4-5,12-13H2,1H3
InChIKeyFVVKDABKQJCYKA-UHFFFAOYSA-N
MW426.31 g/mol
LogP4.83
Rot. Bonds3

About (2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone

(2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (PubChem CID 3226147) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is (2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
PubChem CID3226147
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name(2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4Br)C3)n2)cc1
InChIInChI=1S/C21H20BrN3O2/c1-14-8-10-15(11-9-14)19-23-20(27-24-19)16-5-4-12-25(13-16)21(26)17-6-2-3-7-18(17)22/h2-3,6-11,16H,4-5,12-13H2,1H3
InChIKeyFVVKDABKQJCYKA-UHFFFAOYSA-N
XLogP4.83
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone (CID 3226147) is (2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is Cc1ccc(-c2noc(C3CCCN(C(=O)c4ccccc4Br)C3)n2)cc1.
What is the InChIKey of (2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is FVVKDABKQJCYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-14-8-10-15(11-9-14)19-23-20(27-24-19)16-5-4-12-25(13-16)21(26)17-6-2-3-7-18(17)22/h2-3,6-11,16H,4-5,12-13H2,1H3.
What are the key properties of (2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone?
(2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 426.31 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3226147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).