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

C21H29F2N3O4S2 — CID 159393020

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

N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 159393020) has the molecular formula C21H29F2N3O4S2 and a molecular weight of 489.61 g/mol. Its IUPAC name is N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 159393020
• Molecular Formula: C21H29F2N3O4S2
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.16
• IUPAC Name: N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: CC(C)c1cc(OC(F)F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ncc(C(C)(C)O)s1
• InChI: InChI=1S/C21H29F2N3O4S2/c1-11(2)14-7-13(30-19(22)23)8-15(12(3)4)16(14)9-18(27)26-32(24,29)20-25-10-17(31-20)21(5,6)28/h7-8,10-12,19,28H,9H2,1-6H3,(H2,24,26,27,29)
• InChIKey: LMJAMZVXQUUESY-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 114.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide (CID 159393020) is N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide.

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

The canonical SMILES for N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(OC(F)F)cc(C(C)C)c1CC(=O)N=S(N)(=O)c1ncc(C(C)(C)O)s1.

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

The InChIKey is LMJAMZVXQUUESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N3O4S2/c1-11(2)14-7-13(30-19(22)23)8-15(12(3)4)16(14)9-18(27)26-32(24,29)20-25-10-17(31-20)21(5,6)28/h7-8,10-12,19,28H,9H2,1-6H3,(H2,24,26,27,29).

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

N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 489.61 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[5-(2-hydroxypropan-2-yl)-1,3-thiazol-2-yl]-oxo-λ6-sulfanylidene]-2-[4-(difluoromethoxy)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 159393020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).