2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

C22H22N2O4S2 — CID 2084883

About 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 2084883) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 2084883
• Molecular Formula: C22H22N2O4S2
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.10
• IUPAC Name: 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: Cc1cc2occ(CC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c2cc1C(C)C
• InChI: InChI=1S/C22H22N2O4S2/c1-12(2)16-10-17-14(11-28-19(17)7-13(16)3)8-21(25)24-22-23-18-6-5-15(30(4,26)27)9-20(18)29-22/h5-7,9-12H,8H2,1-4H3,(H,23,24,25)
• InChIKey: NZXWKOBNNFBGCG-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 89.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (CID 2084883) is 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is Cc1cc2occ(CC(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)c2cc1C(C)C.

What is the InChIKey of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is NZXWKOBNNFBGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-12(2)16-10-17-14(11-28-19(17)7-13(16)3)8-21(25)24-22-23-18-6-5-15(30(4,26)27)9-20(18)29-22/h5-7,9-12H,8H2,1-4H3,(H,23,24,25).

What are the key properties of 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?

2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 442.56 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 2084883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).