N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C25H28N4O3S — CID 55545832

About N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55545832) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 55545832
• Molecular Formula: C25H28N4O3S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.19
• IUPAC Name: N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCOc1cccc2cc(C(C)NC(=O)CSc3nncn3-c3ccc(C(C)C)cc3)oc12
• InChI: InChI=1S/C25H28N4O3S/c1-5-31-21-8-6-7-19-13-22(32-24(19)21)17(4)27-23(30)14-33-25-28-26-15-29(25)20-11-9-18(10-12-20)16(2)3/h6-13,15-17H,5,14H2,1-4H3,(H,27,30)
• InChIKey: SOEDOQJQHPUDFY-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 82.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55545832) is N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCOc1cccc2cc(C(C)NC(=O)CSc3nncn3-c3ccc(C(C)C)cc3)oc12.

What is the InChIKey of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is SOEDOQJQHPUDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-5-31-21-8-6-7-19-13-22(32-24(19)21)17(4)27-23(30)14-33-25-28-26-15-29(25)20-11-9-18(10-12-20)16(2)3/h6-13,15-17H,5,14H2,1-4H3,(H,27,30).

What are the key properties of N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 464.59 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-2-[[4-(4-propan-2-ylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55545832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).