N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide

C27H31F2N3O5S2 — CID 159080439

About N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide

N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 159080439) has the molecular formula C27H31F2N3O5S2 and a molecular weight of 579.69 g/mol. Its IUPAC name is N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 159080439
• Molecular Formula: C27H31F2N3O5S2
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.17
• IUPAC Name: N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: CC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1
• InChI: InChI=1S/C27H31F2N3O5S2/c1-14(2)18-9-17(16-7-8-21-22(11-16)37-27(28,29)36-21)10-19(15(3)4)20(18)12-23(33)32-39(30,35)24-13-31-25(38-24)26(5,6)34/h7-11,13-15,34H,12H2,1-6H3,(H2,30,32,33,35)
• InChIKey: KAUCYZXSWGTQQE-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 124.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 159080439) is N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1.

What is the InChIKey of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is KAUCYZXSWGTQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N3O5S2/c1-14(2)18-9-17(16-7-8-21-22(11-16)37-27(28,29)36-21)10-19(15(3)4)20(18)12-23(33)32-39(30,35)24-13-31-25(38-24)26(5,6)34/h7-11,13-15,34H,12H2,1-6H3,(H2,30,32,33,35).

What are the key properties of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide?

N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 579.69 g/mol, XLogP of 6.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 159080439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).