3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

C17H14BrN3O4 — CID 4092895

IUPAC3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3cccc(Br)c3)o2)c(OC)c1
InChIInChI=1S/C17H14BrN3O4/c1-23-12-6-7-13(14(9-12)24-2)16-20-21-17(25-16)19-15(22)10-4-3-5-11(18)8-10/h3-9H,1-2H3,(H,19,21,22)
InChIKeyMMASPYKEZILVQE-UHFFFAOYSA-N
MW404.22 g/mol
LogP3.77
Rot. Bonds5

About 3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide

3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 4092895) has the molecular formula C17H14BrN3O4 and a molecular weight of 404.22 g/mol. Its IUPAC name is 3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
PubChem CID4092895
Molecular FormulaC17H14BrN3O4
Molecular Weight404.22 g/mol
Exact Mass403.02
IUPAC Name3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3cccc(Br)c3)o2)c(OC)c1
InChIInChI=1S/C17H14BrN3O4/c1-23-12-6-7-13(14(9-12)24-2)16-20-21-17(25-16)19-15(22)10-4-3-5-11(18)8-10/h3-9H,1-2H3,(H,19,21,22)
InChIKeyMMASPYKEZILVQE-UHFFFAOYSA-N
XLogP3.77
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,5-dimethoxybenzamide
CID 16848807
4-butoxy-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4168904
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959643
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide
CID 4149199
2,5-dichloro-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3402291
5-chloro-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide
CID 4176864
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8719065
N-[5-(5-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]-3-methoxybenzamide
CID 4085017
S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate
CID 16949205
3-butoxy-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4525703
N-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]-3-methylbenzamide
CID 43976122
3-bromo-N-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43971814

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide (CID 4092895) is 3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is COc1ccc(-c2nnc(NC(=O)c3cccc(Br)c3)o2)c(OC)c1.
What is the InChIKey of 3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
The InChIKey is MMASPYKEZILVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O4/c1-23-12-6-7-13(14(9-12)24-2)16-20-21-17(25-16)19-15(22)10-4-3-5-11(18)8-10/h3-9H,1-2H3,(H,19,21,22).
What are the key properties of 3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide?
3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 404.22 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 4092895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).