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

C23H21N3O5S — CID 50798763

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

3,4-dimethoxy-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 50798763) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
• PubChem CID: 50798763
• Molecular Formula: C23H21N3O5S
• Molecular Weight: 451.50 g/mol
• Exact Mass: 451.12
• IUPAC Name: 3,4-dimethoxy-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc1OC
• InChI: InChI=1S/C23H21N3O5S/c1-14-10-21-24-17(12-22(27)26(21)31-14)13-32-18-7-5-16(6-8-18)25-23(28)15-4-9-19(29-2)20(11-15)30-3/h4-12H,13H2,1-3H3,(H,25,28)
• InChIKey: ZCLBIJWGKNTZGR-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 95.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.50
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3,4-dimethoxy-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (CID 50798763) is 3,4-dimethoxy-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.

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

The canonical SMILES for 3,4-dimethoxy-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(SCc3cc(=O)n4oc(C)cc4n3)cc2)cc1OC.

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

The InChIKey is ZCLBIJWGKNTZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-14-10-21-24-17(12-22(27)26(21)31-14)13-32-18-7-5-16(6-8-18)25-23(28)15-4-9-19(29-2)20(11-15)30-3/h4-12H,13H2,1-3H3,(H,25,28).

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

3,4-dimethoxy-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide has a molecular weight of 451.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 50798763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).