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

C22H27F2N3O5S2 — CID 162500430

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

2-[4-cyano-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide (PubChem CID 162500430) has the molecular formula C22H27F2N3O5S2 and a molecular weight of 515.60 g/mol. Its IUPAC name is 2-[4-cyano-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-cyano-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide
• PubChem CID: 162500430
• Molecular Formula: C22H27F2N3O5S2
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.14
• IUPAC Name: 2-[4-cyano-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide
• SMILES: CC(C)c1c(F)c(C#N)c(F)c(C(C)C)c1CC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO
• InChI: InChI=1S/C22H27F2N3O5S2/c1-10(2)16-12(17(11(3)4)19(24)13(8-25)18(16)23)7-15(29)27-34(31,32)20-14(9-28)26-21(33-20)22(5,6)30/h10-11,28,30H,7,9H2,1-6H3,(H,27,29)
• InChIKey: PKIMADGUZRVLHT-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 140.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-cyano-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide (CID 162500430) is 2-[4-cyano-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide.

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

The canonical SMILES for 2-[4-cyano-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide is CC(C)c1c(F)c(C#N)c(F)c(C(C)C)c1CC(=O)NS(=O)(=O)c1sc(C(C)(C)O)nc1CO.

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

The InChIKey is PKIMADGUZRVLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O5S2/c1-10(2)16-12(17(11(3)4)19(24)13(8-25)18(16)23)7-15(29)27-34(31,32)20-14(9-28)26-21(33-20)22(5,6)30/h10-11,28,30H,7,9H2,1-6H3,(H,27,29).

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

2-[4-cyano-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide has a molecular weight of 515.60 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyano-3,5-difluoro-2,6-di(propan-2-yl)phenyl]-N-[[4-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]sulfonyl]acetamide is sourced from PubChem (CID 162500430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).