2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

C22H18FN7O3S — CID 43987122

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 43987122) has the molecular formula C22H18FN7O3S and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 43987122
• Molecular Formula: C22H18FN7O3S
• Molecular Weight: 479.50 g/mol
• Exact Mass: 479.12
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• SMILES: Cn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)n(C)c1=O
• InChI: InChI=1S/C22H18FN7O3S/c1-27-19-18(20(32)28(2)22(27)33)29(12-25-19)11-17(31)30(10-14-5-3-4-8-24-14)21-26-15-7-6-13(23)9-16(15)34-21/h3-9,12H,10-11H2,1-2H3
• InChIKey: XHCSZJVNEZPTTM-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 107.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.50
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 43987122) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)N(Cc2ccccn2)c2nc3ccc(F)cc3s2)n(C)c1=O.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is XHCSZJVNEZPTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN7O3S/c1-27-19-18(20(32)28(2)22(27)33)29(12-25-19)11-17(31)30(10-14-5-3-4-8-24-14)21-26-15-7-6-13(23)9-16(15)34-21/h3-9,12H,10-11H2,1-2H3.

What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 479.50 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 43987122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).