N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide

C25H25N3O7S — CID 50764395

About N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide

N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide (PubChem CID 50764395) has the molecular formula C25H25N3O7S and a molecular weight of 511.56 g/mol. Its IUPAC name is N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide
• PubChem CID: 50764395
• Molecular Formula: C25H25N3O7S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide
• SMILES: CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)COc2ccccc2C)c1
• InChI: InChI=1S/C25H25N3O7S/c1-4-36(31,32)19-9-10-22(33-14-18-12-25(30)28-23(26-18)11-17(3)35-28)20(13-19)27-24(29)15-34-21-8-6-5-7-16(21)2/h5-13H,4,14-15H2,1-3H3,(H,27,29)
• InChIKey: ADFZAEOUWPOZJS-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 129.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide?

The IUPAC name of N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide (CID 50764395) is N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide.

What is the SMILES notation for N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide?

The canonical SMILES for N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide is CCS(=O)(=O)c1ccc(OCc2cc(=O)n3oc(C)cc3n2)c(NC(=O)COc2ccccc2C)c1.

What is the InChIKey of N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide?

The InChIKey is ADFZAEOUWPOZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O7S/c1-4-36(31,32)19-9-10-22(33-14-18-12-25(30)28-23(26-18)11-17(3)35-28)20(13-19)27-24(29)15-34-21-8-6-5-7-16(21)2/h5-13H,4,14-15H2,1-3H3,(H,27,29).

What are the key properties of N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide?

N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide has a molecular weight of 511.56 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-ethylsulfonyl-2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methoxy]phenyl]-2-(2-methylphenoxy)acetamide is sourced from PubChem (CID 50764395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).