N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide

C26H25F2N3O3S2 — CID 162664656

About N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide

N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide (PubChem CID 162664656) has the molecular formula C26H25F2N3O3S2 and a molecular weight of 529.63 g/mol. Its IUPAC name is N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide.

Molecular Properties

• Compound Name: N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide
• PubChem CID: 162664656
• Molecular Formula: C26H25F2N3O3S2
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.13
• IUPAC Name: N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide
• SMILES: CCCCC/C(=N\S(=O)(=O)Cc1ccc(F)cc1)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1
• InChI: InChI=1S/C26H25F2N3O3S2/c1-2-3-4-5-25(31-36(32,33)17-18-6-8-19(27)9-7-18)30-20-10-11-23(21(28)16-20)34-24-12-14-29-22-13-15-35-26(22)24/h6-16H,2-5,17H2,1H3,(H,30,31)
• InChIKey: KVRZETJXKHEQSR-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 80.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide?

The IUPAC name of N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide (CID 162664656) is N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide.

What is the SMILES notation for N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide?

The canonical SMILES for N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide is CCCCC/C(=N\S(=O)(=O)Cc1ccc(F)cc1)Nc1ccc(Oc2ccnc3ccsc23)c(F)c1.

What is the InChIKey of N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide?

The InChIKey is KVRZETJXKHEQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O3S2/c1-2-3-4-5-25(31-36(32,33)17-18-6-8-19(27)9-7-18)30-20-10-11-23(21(28)16-20)34-24-12-14-29-22-13-15-35-26(22)24/h6-16H,2-5,17H2,1H3,(H,30,31).

What are the key properties of N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide?

N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide has a molecular weight of 529.63 g/mol, XLogP of 7.29, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(4-fluorophenyl)methylsulfonyl]-N-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyphenyl)hexanimidamide is sourced from PubChem (CID 162664656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).