N-(aminomethyl)-4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide

C27H24N6O5S2 — CID 130179778

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

N-(aminomethyl)-4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide (PubChem CID 130179778) has the molecular formula C27H24N6O5S2 and a molecular weight of 576.66 g/mol. Its IUPAC name is N-(aminomethyl)-4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-(aminomethyl)-4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide
• PubChem CID: 130179778
• Molecular Formula: C27H24N6O5S2
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.12
• IUPAC Name: N-(aminomethyl)-4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide
• SMILES: COc1cc(OCc2csc(-c3ccc(C(=O)N(C)CN)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C27H24N6O5S2/c1-32(14-28)25(34)16-6-4-15(5-7-16)24-29-17(13-39-24)12-37-21-8-18(35-2)9-22-19(21)10-23(38-22)20-11-33-26(30-20)40-27(31-33)36-3/h4-11,13H,12,14,28H2,1-3H3
• InChIKey: SLGAOPHIOPOMQC-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 130.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(aminomethyl)-4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide (CID 130179778) is N-(aminomethyl)-4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide.

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

The canonical SMILES for N-(aminomethyl)-4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide is COc1cc(OCc2csc(-c3ccc(C(=O)N(C)CN)cc3)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.

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

The InChIKey is SLGAOPHIOPOMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O5S2/c1-32(14-28)25(34)16-6-4-15(5-7-16)24-29-17(13-39-24)12-37-21-8-18(35-2)9-22-19(21)10-23(38-22)20-11-33-26(30-20)40-27(31-33)36-3/h4-11,13H,12,14,28H2,1-3H3.

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

N-(aminomethyl)-4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide has a molecular weight of 576.66 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(aminomethyl)-4-[4-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N-methylbenzamide is sourced from PubChem (CID 130179778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).