2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide

C₂₃H₃₁N₃O₅S₂ — CID 155465118

About 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide

2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide (PubChem CID 155465118) has the molecular formula C₂₃H₃₁N₃O₅S₂ and a molecular weight of 493.65 g/mol. Its IUPAC name is 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide
• PubChem CID: 155465118
• Molecular Formula: C₂₃H₃₁N₃O₅S₂
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.17
• IUPAC Name: 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide
• SMILES: CC(C)Cc1cc(C#N)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO
• InChI: InChI=1S/C23H31N3O5S2/c1-13(2)7-16-8-15(11-24)9-17(14(3)4)18(16)10-20(28)26-33(30,31)21-19(12-27)25-22(32-21)23(5,6)29/h8-9,13-14,27,29H,7,10,12H2,1-6H3,(H,26,28)
• InChIKey: ADPRLMMWMRNEBK-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 140.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide?

The IUPAC name of 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide (CID 155465118) is 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide.

What is the SMILES notation for 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide?

The canonical SMILES for 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide is CC(C)Cc1cc(C#N)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO.

What is the InChIKey of 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide?

The InChIKey is ADPRLMMWMRNEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5S2/c1-13(2)7-16-8-15(11-24)9-17(14(3)4)18(16)10-20(28)26-33(30,31)21-19(12-27)25-22(32-21)23(5,6)29/h8-9,13-14,27,29H,7,10,12H2,1-6H3,(H,26,28).

What are the key properties of 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide?

2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide has a molecular weight of 493.65 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyano-2-(2-methylpropyl)-6-propan-2-ylphenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide is sourced from PubChem (CID 155465118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155465118 — identifiers, structure, computed properties (public domain)

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