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

C21H20ClN5O2S — CID 17018513

IUPAC2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=O)COc4ccc(Cl)c(C)c4)cc3)nn12
InChIInChI=1S/C21H20ClN5O2S/c1-3-18-24-25-21-27(18)26-20(30-21)15-6-4-14(5-7-15)11-23-19(28)12-29-16-8-9-17(22)13(2)10-16/h4-10H,3,11-12H2,1-2H3,(H,23,28)
InChIKeyXPNSGFBOZDXZDU-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.07
Rot. Bonds7

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

2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide (PubChem CID 17018513) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide
PubChem CID17018513
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=O)COc4ccc(Cl)c(C)c4)cc3)nn12
InChIInChI=1S/C21H20ClN5O2S/c1-3-18-24-25-21-27(18)26-20(30-21)15-6-4-14(5-7-15)11-23-19(28)12-29-16-8-9-17(22)13(2)10-16/h4-10H,3,11-12H2,1-2H3,(H,23,28)
InChIKeyXPNSGFBOZDXZDU-UHFFFAOYSA-N
XLogP4.07
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.07
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-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 5140843
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-3-methylbutanamide
CID 50811060
3-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methylbenzamide
CID 17102954
2-(4-chloro-3-methylphenoxy)-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]acetamide
CID 108761245
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
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
CID 17114051
2-(4-chloro-3-methylphenoxy)-N-[[4-(diethylsulfamoyl)phenyl]methyl]acetamide
CID 26423151
2-(4-chloro-3-methylphenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 42007347
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-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide
CID 17112144
3-ethyl-6-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2991736

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide (CID 17018513) is 2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide is CCc1nnc2sc(-c3ccc(CNC(=O)COc4ccc(Cl)c(C)c4)cc3)nn12.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide?
The InChIKey is XPNSGFBOZDXZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-3-18-24-25-21-27(18)26-20(30-21)15-6-4-14(5-7-15)11-23-19(28)12-29-16-8-9-17(22)13(2)10-16/h4-10H,3,11-12H2,1-2H3,(H,23,28).
What are the key properties of 2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide?
2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide has a molecular weight of 441.94 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 17018513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).