4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide

C22H19N3O4S — CID 46336512

About 4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide

4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 46336512) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
• PubChem CID: 46336512
• Molecular Formula: C22H19N3O4S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.11
• IUPAC Name: 4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)cc1
• InChI: InChI=1S/C22H19N3O4S/c1-14-11-20-23-16(12-21(26)25(20)29-14)13-30-19-6-4-3-5-18(19)24-22(27)15-7-9-17(28-2)10-8-15/h3-12H,13H2,1-2H3,(H,24,27)
• InChIKey: OQJKJAFREMZAIX-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?

The IUPAC name of 4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (CID 46336512) is 4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?

The canonical SMILES for 4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is COc1ccc(C(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)cc1.

What is the InChIKey of 4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?

The InChIKey is OQJKJAFREMZAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-14-11-20-23-16(12-21(26)25(20)29-14)13-30-19-6-4-3-5-18(19)24-22(27)15-7-9-17(28-2)10-8-15/h3-12H,13H2,1-2H3,(H,24,27).

What are the key properties of 4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?

4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 421.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 46336512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).