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

C22H19N3O3S — CID 50798708

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

4-methyl-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 50798708) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-methyl-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
• PubChem CID: 50798708
• Molecular Formula: C22H19N3O3S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.11
• IUPAC Name: 4-methyl-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc1
• InChI: InChI=1S/C22H19N3O3S/c1-14-3-5-16(6-4-14)22(27)24-17-7-9-19(10-8-17)29-13-18-12-21(26)25-20(23-18)11-15(2)28-25/h3-12H,13H2,1-2H3,(H,24,27)
• InChIKey: BGWOOSHHAQJOJB-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 76.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.48
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (CID 50798708) is 4-methyl-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.

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

The canonical SMILES for 4-methyl-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc1.

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

The InChIKey is BGWOOSHHAQJOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-14-3-5-16(6-4-14)22(27)24-17-7-9-19(10-8-17)29-13-18-12-21(26)25-20(23-18)11-15(2)28-25/h3-12H,13H2,1-2H3,(H,24,27).

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

4-methyl-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 405.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 50798708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).