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

C22H19N3O3S — CID 46336510

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

3-methyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (PubChem CID 46336510) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-methyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
• PubChem CID: 46336510
• Molecular Formula: C22H19N3O3S
• Molecular Weight: 405.48 g/mol
• Exact Mass: 405.11
• IUPAC Name: 3-methyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide
• SMILES: Cc1cccc(C(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)c1
• InChI: InChI=1S/C22H19N3O3S/c1-14-6-5-7-16(10-14)22(27)24-18-8-3-4-9-19(18)29-13-17-12-21(26)25-20(23-17)11-15(2)28-25/h3-12H,13H2,1-2H3,(H,24,27)
• InChIKey: YPXFIPOYLCZPBF-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 3-methyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide?

The IUPAC name of 3-methyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide (CID 46336510) is 3-methyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide.

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

The canonical SMILES for 3-methyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is Cc1cccc(C(=O)Nc2ccccc2SCc2cc(=O)n3oc(C)cc3n2)c1.

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

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

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

3-methyl-N-[2-[(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 3-methyl-N-[2-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]benzamide is sourced from PubChem (CID 46336510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).