1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone

C24H28N4O5S2 — CID 146411548

About 1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone

1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone (PubChem CID 146411548) has the molecular formula C24H28N4O5S2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone
• PubChem CID: 146411548
• Molecular Formula: C24H28N4O5S2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.15
• IUPAC Name: 1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone
• SMILES: COc1ccc(-c2c(C)nc3sc(C(O)(C4CC4)C4CC4)nn23)cc1S(=O)(=O)C1CN(C(C)=O)C1
• InChI: InChI=1S/C24H28N4O5S2/c1-13-21(28-23(25-13)34-22(26-28)24(30,16-5-6-16)17-7-8-17)15-4-9-19(33-3)20(10-15)35(31,32)18-11-27(12-18)14(2)29/h4,9-10,16-18,30H,5-8,11-12H2,1-3H3
• InChIKey: BXYSFBSTSPHJGJ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone?

The IUPAC name of 1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone (CID 146411548) is 1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone is COc1ccc(-c2c(C)nc3sc(C(O)(C4CC4)C4CC4)nn23)cc1S(=O)(=O)C1CN(C(C)=O)C1.

What is the InChIKey of 1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone?

The InChIKey is BXYSFBSTSPHJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S2/c1-13-21(28-23(25-13)34-22(26-28)24(30,16-5-6-16)17-7-8-17)15-4-9-19(33-3)20(10-15)35(31,32)18-11-27(12-18)14(2)29/h4,9-10,16-18,30H,5-8,11-12H2,1-3H3.

What are the key properties of 1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone?

1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone has a molecular weight of 516.65 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[2-[dicyclopropyl(hydroxy)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonylazetidin-1-yl]ethanone is sourced from PubChem (CID 146411548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).