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

C20H17Br2N5O2S — CID 3911827

IUPAC3,5-dibromo-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)cc(Br)c4OC)c3)nn12
InChIInChI=1S/C20H17Br2N5O2S/c1-4-16-24-25-20-27(16)26-19(30-20)11-6-5-10(2)15(7-11)23-18(28)13-8-12(21)9-14(22)17(13)29-3/h5-9H,4H2,1-3H3,(H,23,28)
InChIKeyAOKKDMARSYMQMI-UHFFFAOYSA-N
MW551.26 g/mol
LogP5.51
Rot. Bonds5

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

3,5-dibromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide (PubChem CID 3911827) has the molecular formula C20H17Br2N5O2S and a molecular weight of 551.26 g/mol. Its IUPAC name is 3,5-dibromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide
PubChem CID3911827
Molecular FormulaC20H17Br2N5O2S
Molecular Weight551.26 g/mol
Exact Mass548.95
IUPAC Name3,5-dibromo-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)cc(Br)c4OC)c3)nn12
InChIInChI=1S/C20H17Br2N5O2S/c1-4-16-24-25-20-27(16)26-19(30-20)11-6-5-10(2)15(7-11)23-18(28)13-8-12(21)9-14(22)17(13)29-3/h5-9H,4H2,1-3H3,(H,23,28)
InChIKeyAOKKDMARSYMQMI-UHFFFAOYSA-N
XLogP5.51
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.26
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3,5-dibromo-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]carbamothioyl]-2-methoxybenzamide
CID 3378043
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
3,5-dibromo-2-methoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3628487
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
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]benzamide
CID 5025406
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-2-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3448636
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-methoxyphenyl]-3,4-dimethylbenzamide
CID 17176814
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-4-propan-2-ylbenzamide
CID 17333935
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-3-methylbutanamide
CID 5002824

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-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 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) is 3,5-dibromo-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 3,5-dibromo-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 3,5-dibromo-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)cc(Br)c4OC)c3)nn12.
What is the InChIKey of 3,5-dibromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide?
The InChIKey is AOKKDMARSYMQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2N5O2S/c1-4-16-24-25-20-27(16)26-19(30-20)11-6-5-10(2)15(7-11)23-18(28)13-8-12(21)9-14(22)17(13)29-3/h5-9H,4H2,1-3H3,(H,23,28).
What are the key properties of 3,5-dibromo-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-methoxybenzamide?
3,5-dibromo-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 551.26 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-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 3911827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).