5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole

C17H12BrN3O2 — CID 53140950

IUPAC5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
SMILESCc1nc2cc(-c3noc(Cc4ccccc4Br)n3)ccc2o1
InChIInChI=1S/C17H12BrN3O2/c1-10-19-14-8-12(6-7-15(14)22-10)17-20-16(23-21-17)9-11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
InChIKeyVPYUHODGZNGYSK-UHFFFAOYSA-N
MW370.21 g/mol
LogP4.54
Rot. Bonds3

About 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole

5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole (PubChem CID 53140950) has the molecular formula C17H12BrN3O2 and a molecular weight of 370.21 g/mol. Its IUPAC name is 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
PubChem CID53140950
Molecular FormulaC17H12BrN3O2
Molecular Weight370.21 g/mol
Exact Mass369.01
IUPAC Name5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
SMILESCc1nc2cc(-c3noc(Cc4ccccc4Br)n3)ccc2o1
InChIInChI=1S/C17H12BrN3O2/c1-10-19-14-8-12(6-7-15(14)22-10)17-20-16(23-21-17)9-11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
InChIKeyVPYUHODGZNGYSK-UHFFFAOYSA-N
XLogP4.54
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.21
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole
CID 53141081
2-methyl-5-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53140993
5-[5-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole
CID 53141067
5-(5-isoquinolin-1-yl-1,2,4-oxadiazol-3-yl)-2-methyl-1,3-benzoxazole
CID 53141037
5-[5-(2-bromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethyl-1,3-benzoxazole
CID 53141122
2-methyl-5-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141075
4-[4-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]morpholine
CID 50769553
2-methyl-5-[5-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53140965
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 115004592
3-(2-methyl-1,3-benzoxazol-5-yl)-1,2-oxazol-5-amine
CID 82492852
2-methyl-5-[5-(5-phenyl-1,3-oxazol-4-yl)-1,2,4-oxadiazol-3-yl]-1,3-benzoxazole
CID 53141021
[2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81312269

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole?
The IUPAC name of 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole (CID 53140950) is 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole?
The canonical SMILES for 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole is Cc1nc2cc(-c3noc(Cc4ccccc4Br)n3)ccc2o1.
What is the InChIKey of 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole?
The InChIKey is VPYUHODGZNGYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O2/c1-10-19-14-8-12(6-7-15(14)22-10)17-20-16(23-21-17)9-11-4-2-3-5-13(11)18/h2-8H,9H2,1H3.
What are the key properties of 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole?
5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole has a molecular weight of 370.21 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-methyl-1,3-benzoxazole is sourced from PubChem (CID 53140950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).