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

C₂₇H₂₃N₅O₅S₂ — CID 158080578

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

N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-N,2-dimethyl-1,3-thiazole-4-carboxamide (PubChem CID 158080578) has the molecular formula C₂₇H₂₃N₅O₅S₂ and a molecular weight of 561.65 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]-N,2-dimethyl-1,3-thiazole-4-carboxamide.

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]-N,2-dimethyl-1,3-thiazole-4-carboxamide
• PubChem CID: 158080578
• Molecular Formula: C₂₇H₂₃N₅O₅S₂
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.11
• IUPAC Name: N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-N,2-dimethyl-1,3-thiazole-4-carboxamide
• SMILES: COc1cc(OCc2cccc(N(C)C(=O)c3csc(C)n3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C27H23N5O5S2/c1-15-28-21(14-38-15)25(33)31(2)17-7-5-6-16(8-17)13-36-22-9-18(34-3)10-23-19(22)11-24(37-23)20-12-32-26(29-20)39-27(30-32)35-4/h5-12,14H,13H2,1-4H3
• InChIKey: AICLUBNRIFXLDZ-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 104.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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]-N,2-dimethyl-1,3-thiazole-4-carboxamide?

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]-N,2-dimethyl-1,3-thiazole-4-carboxamide (CID 158080578) is N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-N,2-dimethyl-1,3-thiazole-4-carboxamide.

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]-N,2-dimethyl-1,3-thiazole-4-carboxamide?

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]-N,2-dimethyl-1,3-thiazole-4-carboxamide is COc1cc(OCc2cccc(N(C)C(=O)c3csc(C)n3)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]-N,2-dimethyl-1,3-thiazole-4-carboxamide?

The InChIKey is AICLUBNRIFXLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5S2/c1-15-28-21(14-38-15)25(33)31(2)17-7-5-6-16(8-17)13-36-22-9-18(34-3)10-23-19(22)11-24(37-23)20-12-32-26(29-20)39-27(30-32)35-4/h5-12,14H,13H2,1-4H3.

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]-N,2-dimethyl-1,3-thiazole-4-carboxamide?

N-[3-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]phenyl]-N,2-dimethyl-1,3-thiazole-4-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 11 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]-N,2-dimethyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 158080578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158080578 — identifiers, structure, computed properties (public domain)

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