1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide

C18H22N4O5S2 — CID 166003420

About 1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide

1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide (PubChem CID 166003420) has the molecular formula C18H22N4O5S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide.

Molecular Properties

• Compound Name: 1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide
• PubChem CID: 166003420
• Molecular Formula: C18H22N4O5S2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.10
• IUPAC Name: 1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide
• SMILES: COc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)(=O)C(=O)N(C)C
• InChI: InChI=1S/C18H22N4O5S2/c1-10-14(22-16(19-10)28-15(20-22)18(2,3)24)11-7-8-12(27-6)13(9-11)29(25,26)17(23)21(4)5/h7-9,24H,1-6H3
• InChIKey: YEYLGKVQCJSQJY-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 114.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide?

The IUPAC name of 1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide (CID 166003420) is 1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide.

What is the SMILES notation for 1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide?

The canonical SMILES for 1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide is COc1ccc(-c2c(C)nc3sc(C(C)(C)O)nn23)cc1S(=O)(=O)C(=O)N(C)C.

What is the InChIKey of 1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide?

The InChIKey is YEYLGKVQCJSQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S2/c1-10-14(22-16(19-10)28-15(20-22)18(2,3)24)11-7-8-12(27-6)13(9-11)29(25,26)17(23)21(4)5/h7-9,24H,1-6H3.

What are the key properties of 1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide?

1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide has a molecular weight of 438.53 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(2-hydroxypropan-2-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-2-methoxyphenyl]sulfonyl-N,N-dimethylformamide is sourced from PubChem (CID 166003420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).