N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide

C20H27FN4O3S — CID 167359027

About N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide

N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 167359027) has the molecular formula C20H27FN4O3S and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
• PubChem CID: 167359027
• Molecular Formula: C20H27FN4O3S
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.18
• IUPAC Name: N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide
• SMILES: CC(C)c1ccc(F)c(C(C)C)c1CC(=O)N=S(N)(=O)c1cnn2c1OCCC2
• InChI: InChI=1S/C20H27FN4O3S/c1-12(2)14-6-7-16(21)19(13(3)4)15(14)10-18(26)24-29(22,27)17-11-23-25-8-5-9-28-20(17)25/h6-7,11-13H,5,8-10H2,1-4H3,(H2,22,24,26,27)
• InChIKey: AIEAMRWIRWZWPW-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 99.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?

The IUPAC name of N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide (CID 167359027) is N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide.

What is the SMILES notation for N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?

The canonical SMILES for N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1ccc(F)c(C(C)C)c1CC(=O)N=S(N)(=O)c1cnn2c1OCCC2.

What is the InChIKey of N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?

The InChIKey is AIEAMRWIRWZWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3S/c1-12(2)14-6-7-16(21)19(13(3)4)15(14)10-18(26)24-29(22,27)17-11-23-25-8-5-9-28-20(17)25/h6-7,11-13H,5,8-10H2,1-4H3,(H2,22,24,26,27).

What are the key properties of N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide?

N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 422.53 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-2-[3-fluoro-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 167359027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).