6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine

C23H21N7OS — CID 108772556

About 6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine

6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine (PubChem CID 108772556) has the molecular formula C23H21N7OS and a molecular weight of 443.54 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine.

Molecular Properties

• Compound Name: 6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
• PubChem CID: 108772556
• Molecular Formula: C23H21N7OS
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.15
• IUPAC Name: 6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine
• SMILES: COc1cccc(-c2csc3nc(Nc4nc5ccccc5nc4N4CCCC4)nn23)c1
• InChI: InChI=1S/C23H21N7OS/c1-31-16-8-6-7-15(13-16)19-14-32-23-27-22(28-30(19)23)26-20-21(29-11-4-5-12-29)25-18-10-3-2-9-17(18)24-20/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H,24,26,28)
• InChIKey: BYCIVGFSJRWKNN-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 80.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine?

The IUPAC name of 6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine (CID 108772556) is 6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine.

What is the SMILES notation for 6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine?

The canonical SMILES for 6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine is COc1cccc(-c2csc3nc(Nc4nc5ccccc5nc4N4CCCC4)nn23)c1.

What is the InChIKey of 6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine?

The InChIKey is BYCIVGFSJRWKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7OS/c1-31-16-8-6-7-15(13-16)19-14-32-23-27-22(28-30(19)23)26-20-21(29-11-4-5-12-29)25-18-10-3-2-9-17(18)24-20/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H,24,26,28).

What are the key properties of 6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine?

6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine has a molecular weight of 443.54 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-methoxyphenyl)-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-amine is sourced from PubChem (CID 108772556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).