4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide

C27H21FN4O4S2 — CID 146558447

About 4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide

4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide (PubChem CID 146558447) has the molecular formula C27H21FN4O4S2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide
• PubChem CID: 146558447
• Molecular Formula: C27H21FN4O4S2
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.10
• IUPAC Name: 4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2cc(COc3cc(F)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c(C)s2)cc1
• InChI: InChI=1S/C27H21FN4O4S2/c1-14-17(8-24(37-14)15-4-6-16(7-5-15)25(33)29-2)13-35-21-9-18(28)10-22-19(21)11-23(36-22)20-12-32-26(30-20)38-27(31-32)34-3/h4-12H,13H2,1-3H3,(H,29,33)
• InChIKey: GTFHVOCQWCCFND-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 90.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide?

The IUPAC name of 4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide (CID 146558447) is 4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide?

The canonical SMILES for 4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(COc3cc(F)cc4oc(-c5cn6nc(OC)sc6n5)cc34)c(C)s2)cc1.

What is the InChIKey of 4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide?

The InChIKey is GTFHVOCQWCCFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O4S2/c1-14-17(8-24(37-14)15-4-6-16(7-5-15)25(33)29-2)13-35-21-9-18(28)10-22-19(21)11-23(36-22)20-12-32-26(30-20)38-27(31-32)34-3/h4-12H,13H2,1-3H3,(H,29,33).

What are the key properties of 4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide?

4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide has a molecular weight of 548.62 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-fluoro-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-5-methylthiophen-2-yl]-N-methylbenzamide is sourced from PubChem (CID 146558447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).