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

C21H21N5O2S — CID 4569533

IUPAC2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
SMILESCCc1ccc(OCC(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc1
InChIInChI=1S/C21H21N5O2S/c1-4-15-5-8-17(9-6-15)28-12-19(27)22-18-10-7-16(11-13(18)2)20-25-26-14(3)23-24-21(26)29-20/h5-11H,4,12H2,1-3H3,(H,22,27)
InChIKeyKERUBXYHOXGZRT-UHFFFAOYSA-N
MW407.50 g/mol
LogP4.05
Rot. Bonds6

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

2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (PubChem CID 4569533) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
PubChem CID4569533
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
SMILESCCc1ccc(OCC(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc1
InChIInChI=1S/C21H21N5O2S/c1-4-15-5-8-17(9-6-15)28-12-19(27)22-18-10-7-16(11-13(18)2)20-25-26-14(3)23-24-21(26)29-20/h5-11H,4,12H2,1-3H3,(H,22,27)
InChIKeyKERUBXYHOXGZRT-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-tert-butylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 4234883
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-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(3-methylphenoxy)acetamide
CID 5032045
4-ethyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3922302
4-butoxy-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3890519
3-methyl-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]butanamide
CID 4210957
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
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-(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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The IUPAC name of 2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (CID 4569533) is 2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is CCc1ccc(OCC(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
The InChIKey is KERUBXYHOXGZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-4-15-5-8-17(9-6-15)28-12-19(27)22-18-10-7-16(11-13(18)2)20-25-26-14(3)23-24-21(26)29-20/h5-11H,4,12H2,1-3H3,(H,22,27).
What are the key properties of 2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?
2-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[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-(4-ethylphenoxy)-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is sourced from PubChem (CID 4569533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).