2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

C18H18N6OS2 — CID 27826514

About 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 27826514) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 27826514
• Molecular Formula: C18H18N6OS2
• Molecular Weight: 398.52 g/mol
• Exact Mass: 398.10
• IUPAC Name: 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: CSc1nc2nc(C)c(CC(=O)Nc3nc4ccc(C)cc4s3)c(C)n2n1
• InChI: InChI=1S/C18H18N6OS2/c1-9-5-6-13-14(7-9)27-17(20-13)21-15(25)8-12-10(2)19-16-22-18(26-4)23-24(16)11(12)3/h5-7H,8H2,1-4H3,(H,20,21,25)
• InChIKey: ODRFUNOVSJITRM-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 85.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.52
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide (CID 27826514) is 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is CSc1nc2nc(C)c(CC(=O)Nc3nc4ccc(C)cc4s3)c(C)n2n1.

What is the InChIKey of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is ODRFUNOVSJITRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-9-5-6-13-14(7-9)27-17(20-13)21-15(25)8-12-10(2)19-16-22-18(26-4)23-24(16)11(12)3/h5-7H,8H2,1-4H3,(H,20,21,25).

What are the key properties of 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide?

2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 398.52 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 27826514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).