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

C23H21N3O3S — CID 50798625

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

N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-phenylpropanamide (PubChem CID 50798625) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-phenylpropanamide
• PubChem CID: 50798625
• Molecular Formula: C23H21N3O3S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.13
• IUPAC Name: N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-phenylpropanamide
• SMILES: Cc1cc2nc(CSc3ccc(NC(=O)CCc4ccccc4)cc3)cc(=O)n2o1
• InChI: InChI=1S/C23H21N3O3S/c1-16-13-21-24-19(14-23(28)26(21)29-16)15-30-20-10-8-18(9-11-20)25-22(27)12-7-17-5-3-2-4-6-17/h2-6,8-11,13-14H,7,12,15H2,1H3,(H,25,27)
• InChIKey: COKGMZSHZKNQJA-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 76.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-phenylpropanamide (CID 50798625) is N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-phenylpropanamide.

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

The canonical SMILES for N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-phenylpropanamide is Cc1cc2nc(CSc3ccc(NC(=O)CCc4ccccc4)cc3)cc(=O)n2o1.

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

The InChIKey is COKGMZSHZKNQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-16-13-21-24-19(14-23(28)26(21)29-16)15-30-20-10-8-18(9-11-20)25-22(27)12-7-17-5-3-2-4-6-17/h2-6,8-11,13-14H,7,12,15H2,1H3,(H,25,27).

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

N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-phenylpropanamide has a molecular weight of 419.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methylsulfanyl]phenyl]-3-phenylpropanamide is sourced from PubChem (CID 50798625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).