N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

C24H26N2O3S2 — CID 55614913

About N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide

N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (PubChem CID 55614913) has the molecular formula C24H26N2O3S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
• PubChem CID: 55614913
• Molecular Formula: C24H26N2O3S2
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.14
• IUPAC Name: N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide
• SMILES: Cc1nc(CSc2ccccc2C(=O)NCCOc2cccc3c2OC(C)(C)C3)cs1
• InChI: InChI=1S/C24H26N2O3S2/c1-16-26-18(14-30-16)15-31-21-10-5-4-8-19(21)23(27)25-11-12-28-20-9-6-7-17-13-24(2,3)29-22(17)20/h4-10,14H,11-13,15H2,1-3H3,(H,25,27)
• InChIKey: RMLXYMDVJOGJKJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

The IUPAC name of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide (CID 55614913) is N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide.

What is the SMILES notation for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

The canonical SMILES for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is Cc1nc(CSc2ccccc2C(=O)NCCOc2cccc3c2OC(C)(C)C3)cs1.

What is the InChIKey of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

The InChIKey is RMLXYMDVJOGJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S2/c1-16-26-18(14-30-16)15-31-21-10-5-4-8-19(21)23(27)25-11-12-28-20-9-6-7-17-13-24(2,3)29-22(17)20/h4-10,14H,11-13,15H2,1-3H3,(H,25,27).

What are the key properties of N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide?

N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide has a molecular weight of 454.62 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 55614913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).