2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide

C20H20N6O2S2 — CID 2527051

About 2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide

2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 2527051) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 2527051
• Molecular Formula: C20H20N6O2S2
• Molecular Weight: 440.55 g/mol
• Exact Mass: 440.11
• IUPAC Name: 2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)Cc1nc(CSc2nnc3nc(C)cc(C)n23)cs1
• InChI: InChI=1S/C20H20N6O2S2/c1-12-8-13(2)26-19(21-12)24-25-20(26)30-11-14-10-29-18(22-14)9-17(27)23-15-6-4-5-7-16(15)28-3/h4-8,10H,9,11H2,1-3H3,(H,23,27)
• InChIKey: LVJWZJOZRJWULR-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 94.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.55
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide (CID 2527051) is 2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)Cc1nc(CSc2nnc3nc(C)cc(C)n23)cs1.

What is the InChIKey of 2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide?

The InChIKey is LVJWZJOZRJWULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c1-12-8-13(2)26-19(21-12)24-25-20(26)30-11-14-10-29-18(22-14)9-17(27)23-15-6-4-5-7-16(15)28-3/h4-8,10H,9,11H2,1-3H3,(H,23,27).

What are the key properties of 2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide?

2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 440.55 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 2527051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).