2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

C21H21N5O2S — CID 4013795

IUPAC2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)COc4cccc(C)c4C)cc3)nn12
InChIInChI=1S/C21H21N5O2S/c1-4-18-23-24-21-26(18)25-20(29-21)15-8-10-16(11-9-15)22-19(27)12-28-17-7-5-6-13(2)14(17)3/h5-11H,4,12H2,1-3H3,(H,22,27)
InChIKeySCRLLCWLYSDFAF-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.05
Rot. Bonds6

About 2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (PubChem CID 4013795) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
PubChem CID4013795
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
SMILESCCc1nnc2sc(-c3ccc(NC(=O)COc4cccc(C)c4C)cc3)nn12
InChIInChI=1S/C21H21N5O2S/c1-4-18-23-24-21-26(18)25-20(29-21)15-8-10-16(11-9-15)22-19(27)12-28-17-7-5-6-13(2)14(17)3/h5-11H,4,12H2,1-3H3,(H,22,27)
InChIKeySCRLLCWLYSDFAF-UHFFFAOYSA-N
XLogP4.05
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 4665615
N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,6-dimethoxybenzamide
CID 4992491
2-(2,3-dimethylphenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide
CID 17027046
N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-(2-methylphenoxy)acetamide
CID 3737257
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 3452050
2-(2,4-dimethylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]acetamide
CID 17176961
2-(1-adamantyl)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 3397316
2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3533997
N-[4-(diethylaminomethyl)phenyl]-2-(2,3-dimethylphenoxy)acetamide
CID 959330
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
2-(2,3-dimethylphenoxy)-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]acetamide
CID 43992490
2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide
CID 2977078

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (CID 4013795) is 2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is CCc1nnc2sc(-c3ccc(NC(=O)COc4cccc(C)c4C)cc3)nn12.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The InChIKey is SCRLLCWLYSDFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-4-18-23-24-21-26(18)25-20(29-21)15-8-10-16(11-9-15)22-19(27)12-28-17-7-5-6-13(2)14(17)3/h5-11H,4,12H2,1-3H3,(H,22,27).
What are the key properties of 2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide has a molecular weight of 407.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is sourced from PubChem (CID 4013795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).