6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole

C33H33N5O3S — CID 139374283

About 6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole

6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 139374283) has the molecular formula C33H33N5O3S and a molecular weight of 579.73 g/mol. Its IUPAC name is 6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole
• PubChem CID: 139374283
• Molecular Formula: C33H33N5O3S
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.23
• IUPAC Name: 6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole
• SMILES: COc1cc(COc2cccc(-c3ccc(CN4CCN(C)CC4)cc3)c2)c2cc(-c3cn4nc(C)sc4n3)oc2c1
• InChI: InChI=1S/C33H33N5O3S/c1-22-35-38-20-30(34-33(38)42-22)32-18-29-26(16-28(39-3)17-31(29)41-32)21-40-27-6-4-5-25(15-27)24-9-7-23(8-10-24)19-37-13-11-36(2)12-14-37/h4-10,15-18,20H,11-14,19,21H2,1-3H3
• InChIKey: IWEWCYQAQXETMC-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 68.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole?

The IUPAC name of 6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole (CID 139374283) is 6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole.

What is the SMILES notation for 6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole?

The canonical SMILES for 6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole is COc1cc(COc2cccc(-c3ccc(CN4CCN(C)CC4)cc3)c2)c2cc(-c3cn4nc(C)sc4n3)oc2c1.

What is the InChIKey of 6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole?

The InChIKey is IWEWCYQAQXETMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O3S/c1-22-35-38-20-30(34-33(38)42-22)32-18-29-26(16-28(39-3)17-31(29)41-32)21-40-27-6-4-5-25(15-27)24-9-7-23(8-10-24)19-37-13-11-36(2)12-14-37/h4-10,15-18,20H,11-14,19,21H2,1-3H3.

What are the key properties of 6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole?

6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 579.73 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-methoxy-4-[[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenoxy]methyl]-1-benzofuran-2-yl]-2-methylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 139374283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).