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

C27H26N4O5S — CID 122521321

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

N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]cyclopentanecarboxamide (PubChem CID 122521321) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]cyclopentanecarboxamide
• PubChem CID: 122521321
• Molecular Formula: C27H26N4O5S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.16
• IUPAC Name: N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]cyclopentanecarboxamide
• SMILES: COc1cc(OCc2cccc(NC(=O)C3CCCC3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C27H26N4O5S/c1-33-19-11-22(35-15-16-6-5-9-18(10-16)28-25(32)17-7-3-4-8-17)20-13-24(36-23(20)12-19)21-14-31-26(29-21)37-27(30-31)34-2/h5-6,9-14,17H,3-4,7-8,15H2,1-2H3,(H,28,32)
• InChIKey: DLVRRXKAHOHZDM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 100.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]cyclopentanecarboxamide (CID 122521321) is N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]cyclopentanecarboxamide.

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

The canonical SMILES for N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]cyclopentanecarboxamide is COc1cc(OCc2cccc(NC(=O)C3CCCC3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.

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

The InChIKey is DLVRRXKAHOHZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-33-19-11-22(35-15-16-6-5-9-18(10-16)28-25(32)17-7-3-4-8-17)20-13-24(36-23(20)12-19)21-14-31-26(29-21)37-27(30-31)34-2/h5-6,9-14,17H,3-4,7-8,15H2,1-2H3,(H,28,32).

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

N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]cyclopentanecarboxamide has a molecular weight of 518.60 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]cyclopentanecarboxamide is sourced from PubChem (CID 122521321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).