2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

C20H18ClN5O3S — CID 17163126

About 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (PubChem CID 17163126) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
• PubChem CID: 17163126
• Molecular Formula: C20H18ClN5O3S
• Molecular Weight: 443.92 g/mol
• Exact Mass: 443.08
• IUPAC Name: 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
• SMILES: COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)COc1c(C)cc(C)cc1Cl
• InChI: InChI=1S/C20H18ClN5O3S/c1-11-6-12(2)18(14(21)7-11)29-9-17(27)23-15-8-13(4-5-16(15)28-3)19-25-26-10-22-24-20(26)30-19/h4-8,10H,9H2,1-3H3,(H,23,27)
• InChIKey: HNJWLOKYBJHHIA-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.92
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?

The IUPAC name of 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (CID 17163126) is 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.

What is the SMILES notation for 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?

The canonical SMILES for 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is COc1ccc(-c2nn3cnnc3s2)cc1NC(=O)COc1c(C)cc(C)cc1Cl.

What is the InChIKey of 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?

The InChIKey is HNJWLOKYBJHHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c1-11-6-12(2)18(14(21)7-11)29-9-17(27)23-15-8-13(4-5-16(15)28-3)19-25-26-10-22-24-20(26)30-19/h4-8,10H,9H2,1-3H3,(H,23,27).

What are the key properties of 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?

2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide has a molecular weight of 443.92 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-4,6-dimethylphenoxy)-N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is sourced from PubChem (CID 17163126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).