2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide

C27H19Cl2N5O5S — CID 139269002

About 2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide

2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide (PubChem CID 139269002) has the molecular formula C27H19Cl2N5O5S and a molecular weight of 596.45 g/mol. Its IUPAC name is 2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide
• PubChem CID: 139269002
• Molecular Formula: C27H19Cl2N5O5S
• Molecular Weight: 596.45 g/mol
• Exact Mass: 595.05
• IUPAC Name: 2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide
• SMILES: COc1cc(OCc2cccc(NC(=O)c3cc(Cl)nc(Cl)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C27H19Cl2N5O5S/c1-36-17-9-20(18-11-22(39-21(18)10-17)19-12-34-26(31-19)40-27(33-34)37-2)38-13-14-4-3-5-16(6-14)30-25(35)15-7-23(28)32-24(29)8-15/h3-12H,13H2,1-2H3,(H,30,35)
• InChIKey: LCDMAMWNZGTPKS-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 113.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.45
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide?

The IUPAC name of 2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide (CID 139269002) is 2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for 2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide?

The canonical SMILES for 2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide is COc1cc(OCc2cccc(NC(=O)c3cc(Cl)nc(Cl)c3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.

What is the InChIKey of 2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide?

The InChIKey is LCDMAMWNZGTPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2N5O5S/c1-36-17-9-20(18-11-22(39-21(18)10-17)19-12-34-26(31-19)40-27(33-34)37-2)38-13-14-4-3-5-16(6-14)30-25(35)15-7-23(28)32-24(29)8-15/h3-12H,13H2,1-2H3,(H,30,35).

What are the key properties of 2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide?

2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide has a molecular weight of 596.45 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 139269002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).