ethyl 4-[2-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]benzoate

C29H30N4O6S — CID 139292995

About ethyl 4-[2-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]benzoate

ethyl 4-[2-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]benzoate (PubChem CID 139292995) has the molecular formula C29H30N4O6S and a molecular weight of 562.65 g/mol. Its IUPAC name is ethyl 4-[2-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]benzoate
• PubChem CID: 139292995
• Molecular Formula: C29H30N4O6S
• Molecular Weight: 562.65 g/mol
• Exact Mass: 562.19
• IUPAC Name: ethyl 4-[2-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2CCCCC2COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cc1
• InChI: InChI=1S/C29H30N4O6S/c1-4-37-27(34)18-8-10-19(11-9-18)32-12-6-5-7-20(32)17-38-24-13-21(35-2)14-25-22(24)15-26(39-25)23-16-33-28(30-23)40-29(31-33)36-3/h8-11,13-16,20H,4-7,12,17H2,1-3H3
• InChIKey: KVHJDTBHTIUHCO-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 100.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	562.65
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[2-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]benzoate (CID 139292995) is ethyl 4-[2-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]benzoate.

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

The canonical SMILES for ethyl 4-[2-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCCCC2COc2cc(OC)cc3oc(-c4cn5nc(OC)sc5n4)cc23)cc1.

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

The InChIKey is KVHJDTBHTIUHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O6S/c1-4-37-27(34)18-8-10-19(11-9-18)32-12-6-5-7-20(32)17-38-24-13-21(35-2)14-25-22(24)15-26(39-25)23-16-33-28(30-23)40-29(31-33)36-3/h8-11,13-16,20H,4-7,12,17H2,1-3H3.

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

ethyl 4-[2-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]benzoate has a molecular weight of 562.65 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[6-methoxy-2-(2-methoxyimidazo[2,1-b][1,3,4]thiadiazol-6-yl)-1-benzofuran-4-yl]oxymethyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 139292995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).