5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide

C20H18BrN5O2S — CID 3878223

IUPAC5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide
SMILESCCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cc(Br)ccc4OC)c3)nn12
InChIInChI=1S/C20H18BrN5O2S/c1-4-17-23-24-20-26(17)25-19(29-20)12-6-5-11(2)15(9-12)22-18(27)14-10-13(21)7-8-16(14)28-3/h5-10H,4H2,1-3H3,(H,22,27)
InChIKeyCJWCDCYEOSPKSY-UHFFFAOYSA-N
MW472.37 g/mol
LogP4.75
Rot. Bonds5

About 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide

5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide (PubChem CID 3878223) has the molecular formula C20H18BrN5O2S and a molecular weight of 472.37 g/mol. Its IUPAC name is 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide
PubChem CID3878223
Molecular FormulaC20H18BrN5O2S
Molecular Weight472.37 g/mol
Exact Mass471.04
IUPAC Name5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide
SMILESCCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cc(Br)ccc4OC)c3)nn12
InChIInChI=1S/C20H18BrN5O2S/c1-4-17-23-24-20-26(17)25-19(29-20)12-6-5-11(2)15(9-12)22-18(27)14-10-13(21)7-8-16(14)28-3/h5-10H,4H2,1-3H3,(H,22,27)
InChIKeyCJWCDCYEOSPKSY-UHFFFAOYSA-N
XLogP4.75
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide with MolForge

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

Launch Full Analysis

Related Compounds

3,5-dibromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide
CID 3911827
2-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
CID 17176822
3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide
CID 3378043
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide
CID 17176814
4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 3731495
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-3,4-dimethylbenzamide
CID 3812987
2-(4-bromophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide
CID 3536989
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]benzamide
CID 5025406
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
CID 17176810
5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]furan-2-carboxamide
CID 17176890
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide
CID 17176872
5-bromo-2-chloro-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 39380698

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide?
The IUPAC name of 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide (CID 3878223) is 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide.
What is the SMILES notation for 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide?
The canonical SMILES for 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide is CCc1nnc2sc(-c3ccc(C)c(NC(=O)c4cc(Br)ccc4OC)c3)nn12.
What is the InChIKey of 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide?
The InChIKey is CJWCDCYEOSPKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2S/c1-4-17-23-24-20-26(17)25-19(29-20)12-6-5-11(2)15(9-12)22-18(27)14-10-13(21)7-8-16(14)28-3/h5-10H,4H2,1-3H3,(H,22,27).
What are the key properties of 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide?
5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide has a molecular weight of 472.37 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide is sourced from PubChem (CID 3878223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).