3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

C22H23N5O4S — CID 17066361

IUPAC3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
SMILESCCOc1cc(OCC)cc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2OC)c1
InChIInChI=1S/C22H23N5O4S/c1-5-30-16-9-15(10-17(12-16)31-6-2)20(28)23-18-11-14(7-8-19(18)29-4)21-26-27-13(3)24-25-22(27)32-21/h7-12H,5-6H2,1-4H3,(H,23,28)
InChIKeyYSGAEXWSZRWDOO-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.22
Rot. Bonds8

About 3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide

3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (PubChem CID 17066361) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is 3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.

Molecular Properties

Compound Name3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
PubChem CID17066361
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
SMILESCCOc1cc(OCC)cc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2OC)c1
InChIInChI=1S/C22H23N5O4S/c1-5-30-16-9-15(10-17(12-16)31-6-2)20(28)23-18-11-14(7-8-19(18)29-4)21-26-27-13(3)24-25-22(27)32-21/h7-12H,5-6H2,1-4H3,(H,23,28)
InChIKeyYSGAEXWSZRWDOO-UHFFFAOYSA-N
XLogP4.22
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-ethyl-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17066346
4-ethoxy-N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 1017646
3-chloro-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-4-methylbenzamide
CID 17066379
2-(4-ethylphenoxy)-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 17066399
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-methoxyphenyl]benzamide
CID 17176810
3,4,5-triethoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3579087
N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17066400
3,5-dimethoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3919858
N-[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-propoxybenzamide
CID 40605594
3-methoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4308386
4-ethoxy-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 1017641

Frequently Asked Questions

What is the IUPAC name of 3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The IUPAC name of 3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide (CID 17066361) is 3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide.
What is the SMILES notation for 3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The canonical SMILES for 3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is CCOc1cc(OCC)cc(C(=O)Nc2cc(-c3nn4c(C)nnc4s3)ccc2OC)c1.
What is the InChIKey of 3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
The InChIKey is YSGAEXWSZRWDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-5-30-16-9-15(10-17(12-16)31-6-2)20(28)23-18-11-14(7-8-19(18)29-4)21-26-27-13(3)24-25-22(27)32-21/h7-12H,5-6H2,1-4H3,(H,23,28).
What are the key properties of 3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide?
3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide has a molecular weight of 453.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethoxy-N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide is sourced from PubChem (CID 17066361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).