N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide

C28H31N3O4S2 — CID 18861510

About N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide

N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide (PubChem CID 18861510) has the molecular formula C28H31N3O4S2 and a molecular weight of 537.71 g/mol. Its IUPAC name is N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
• PubChem CID: 18861510
• Molecular Formula: C28H31N3O4S2
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.18
• IUPAC Name: N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide
• SMILES: CC(C)c1ccc2occ(CC(=O)Nc3nc(-c4ccc(S(=O)(=O)N5CCCCCC5)cc4)cs3)c2c1
• InChI: InChI=1S/C28H31N3O4S2/c1-19(2)21-9-12-26-24(15-21)22(17-35-26)16-27(32)30-28-29-25(18-36-28)20-7-10-23(11-8-20)37(33,34)31-13-5-3-4-6-14-31/h7-12,15,17-19H,3-6,13-14,16H2,1-2H3,(H,29,30,32)
• InChIKey: NZKBPLTVDFWTOE-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 92.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide?

The IUPAC name of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide (CID 18861510) is N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide.

What is the SMILES notation for N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide?

The canonical SMILES for N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide is CC(C)c1ccc2occ(CC(=O)Nc3nc(-c4ccc(S(=O)(=O)N5CCCCCC5)cc4)cs3)c2c1.

What is the InChIKey of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide?

The InChIKey is NZKBPLTVDFWTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S2/c1-19(2)21-9-12-26-24(15-21)22(17-35-26)16-27(32)30-28-29-25(18-36-28)20-7-10-23(11-8-20)37(33,34)31-13-5-3-4-6-14-31/h7-12,15,17-19H,3-6,13-14,16H2,1-2H3,(H,29,30,32).

What are the key properties of N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide?

N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide has a molecular weight of 537.71 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(azepan-1-ylsulfonyl)phenyl]-1,3-thiazol-2-yl]-2-(5-propan-2-yl-1-benzofuran-3-yl)acetamide is sourced from PubChem (CID 18861510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).