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

C17H14BrN3O3S — CID 17013946

IUPAC4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide
SMILESCOc1ccc(-c2nsc(NC(=O)c3ccc(Br)cc3)n2)cc1OC
InChIInChI=1S/C17H14BrN3O3S/c1-23-13-8-5-11(9-14(13)24-2)15-19-17(25-21-15)20-16(22)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H,19,20,21,22)
InChIKeyINOZKKJBULKWLW-UHFFFAOYSA-N
MW420.29 g/mol
LogP4.24
Rot. Bonds5

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

4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide (PubChem CID 17013946) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is 4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide
PubChem CID17013946
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC Name4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide
SMILESCOc1ccc(-c2nsc(NC(=O)c3ccc(Br)cc3)n2)cc1OC
InChIInChI=1S/C17H14BrN3O3S/c1-23-13-8-5-11(9-14(13)24-2)15-19-17(25-21-15)20-16(22)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H,19,20,21,22)
InChIKeyINOZKKJBULKWLW-UHFFFAOYSA-N
XLogP4.24
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 17012143
N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-methoxybenzamide
CID 17012358
N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 35345269
tris(N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-4-propan-2-yloxybenzamide);1,4-dioxane
CID 175653248
N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-methylpropanamide
CID 17013841
N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-(4-methoxyphenyl)acetamide
CID 17013953
3,4,5-trimethoxy-N-[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 35182220
(2S)-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-(2-methoxyphenoxy)propanamide
CID 35180744
N-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]-2-methylbenzamide
CID 122150828
3-chloro-N-[3-(4-ethoxy-3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 35345237
N-[3-[1-(3,4-dimethoxyphenyl)-5-methyltriazol-4-yl]-1,2,4-thiadiazol-5-yl]-4-methylbenzamide
CID 20941234
N-[3-(3-methoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 52904761

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide?
The IUPAC name of 4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide (CID 17013946) is 4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide?
The canonical SMILES for 4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide is COc1ccc(-c2nsc(NC(=O)c3ccc(Br)cc3)n2)cc1OC.
What is the InChIKey of 4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide?
The InChIKey is INOZKKJBULKWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c1-23-13-8-5-11(9-14(13)24-2)15-19-17(25-21-15)20-16(22)10-3-6-12(18)7-4-10/h3-9H,1-2H3,(H,19,20,21,22).
What are the key properties of 4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide?
4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide has a molecular weight of 420.29 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(3,4-dimethoxyphenyl)-1,2,4-thiadiazol-5-yl]benzamide is sourced from PubChem (CID 17013946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).