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

C21H27F2N3O5S2 — CID 167358948

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

N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetamide (PubChem CID 167358948) has the molecular formula C21H27F2N3O5S2 and a molecular weight of 503.59 g/mol. Its IUPAC name is N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetamide
• PubChem CID: 167358948
• Molecular Formula: C21H27F2N3O5S2
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetamide
• SMILES: CC(C)c1cc2c(c(C(C)C)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1)OC(F)(F)O2
• InChI: InChI=1S/C21H27F2N3O5S2/c1-10(2)12-7-14-18(31-21(22,23)30-14)17(11(3)4)13(12)8-15(27)26-33(24,29)16-9-25-19(32-16)20(5,6)28/h7,9-11,28H,8H2,1-6H3,(H2,24,26,27,29)
• InChIKey: ADRMNRYCKMSLDT-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 124.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	4.41
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-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetamide?

The IUPAC name of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetamide (CID 167358948) is N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetamide.

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

The canonical SMILES for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetamide is CC(C)c1cc2c(c(C(C)C)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1)OC(F)(F)O2.

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

The InChIKey is ADRMNRYCKMSLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O5S2/c1-10(2)12-7-14-18(31-21(22,23)30-14)17(11(3)4)13(12)8-15(27)26-33(24,29)16-9-25-19(32-16)20(5,6)28/h7,9-11,28H,8H2,1-6H3,(H2,24,26,27,29).

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

N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetamide has a molecular weight of 503.59 g/mol, XLogP of 4.41, 6 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-[2,2-difluoro-4,6-di(propan-2-yl)-1,3-benzodioxol-5-yl]acetamide is sourced from PubChem (CID 167358948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).