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

C21H20BrN3O2 — CID 53121788

IUPAC(4-bromophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILESCc1ccccc1-c1nc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)no1
InChIInChI=1S/C21H20BrN3O2/c1-14-4-2-3-5-18(14)20-23-19(24-27-20)15-10-12-25(13-11-15)21(26)16-6-8-17(22)9-7-16/h2-9,15H,10-13H2,1H3
InChIKeyRBVALRSIDCIFSY-UHFFFAOYSA-N
MW426.31 g/mol
LogP4.83
Rot. Bonds3

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

(4-bromophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (PubChem CID 53121788) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is (4-bromophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
PubChem CID53121788
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name(4-bromophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone
SMILESCc1ccccc1-c1nc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)no1
InChIInChI=1S/C21H20BrN3O2/c1-14-4-2-3-5-18(14)20-23-19(24-27-20)15-10-12-25(13-11-15)21(26)16-6-8-17(22)9-7-16/h2-9,15H,10-13H2,1H3
InChIKeyRBVALRSIDCIFSY-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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-bromophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone (CID 53121788) is (4-bromophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is Cc1ccccc1-c1nc(C2CCN(C(=O)c3ccc(Br)cc3)CC2)no1.
What is the InChIKey of (4-bromophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is RBVALRSIDCIFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-14-4-2-3-5-18(14)20-23-19(24-27-20)15-10-12-25(13-11-15)21(26)16-6-8-17(22)9-7-16/h2-9,15H,10-13H2,1H3.
What are the key properties of (4-bromophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone?
(4-bromophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-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 (4-bromophenyl)-[4-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 53121788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).