6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole

C28H30N4O3S2 — CID 129070992

About 6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole

6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 129070992) has the molecular formula C28H30N4O3S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is 6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
• PubChem CID: 129070992
• Molecular Formula: C28H30N4O3S2
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.18
• IUPAC Name: 6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole
• SMILES: CCc1cc(OCC2CCCN(Sc3ccc(C)cc3)C2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1
• InChI: InChI=1S/C28H30N4O3S2/c1-4-19-12-24(34-17-20-6-5-11-31(15-20)37-21-9-7-18(2)8-10-21)22-14-26(35-25(22)13-19)23-16-32-27(29-23)36-28(30-32)33-3/h7-10,12-14,16,20H,4-6,11,15,17H2,1-3H3
• InChIKey: YKRNMIBBBFLYDX-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 65.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?

The IUPAC name of 6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole (CID 129070992) is 6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole.

What is the SMILES notation for 6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?

The canonical SMILES for 6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole is CCc1cc(OCC2CCCN(Sc3ccc(C)cc3)C2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1.

What is the InChIKey of 6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?

The InChIKey is YKRNMIBBBFLYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S2/c1-4-19-12-24(34-17-20-6-5-11-31(15-20)37-21-9-7-18(2)8-10-21)22-14-26(35-25(22)13-19)23-16-32-27(29-23)36-28(30-32)33-3/h7-10,12-14,16,20H,4-6,11,15,17H2,1-3H3.

What are the key properties of 6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole?

6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 534.71 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-ethyl-4-[[1-(4-methylphenyl)sulfanylpiperidin-3-yl]methoxy]-1-benzofuran-2-yl]-2-methoxyimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 129070992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).