propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H31N3O4S — CID 98153685

About propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98153685) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98153685
• Molecular Formula: C25H31N3O4S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.20
• IUPAC Name: propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2C)N2C(CC(=O)NC[C@@H]3CCCO3)=CSC2=N1
• InChI: InChI=1S/C25H31N3O4S/c1-15(2)32-24(30)22-17(4)27-25-28(23(22)20-10-6-5-8-16(20)3)18(14-33-25)12-21(29)26-13-19-9-7-11-31-19/h5-6,8,10,14-15,19,23H,7,9,11-13H2,1-4H3,(H,26,29)/t19-,23+/m0/s1
• InChIKey: IDVSYOGIINCPCK-WMZHIEFXSA-N
• XLogP: 4.21
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98153685) is propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2C)N2C(CC(=O)NC[C@@H]3CCCO3)=CSC2=N1.

What is the InChIKey of propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IDVSYOGIINCPCK-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-15(2)32-24(30)22-17(4)27-25-28(23(22)20-10-6-5-8-16(20)3)18(14-33-25)12-21(29)26-13-19-9-7-11-31-19/h5-6,8,10,14-15,19,23H,7,9,11-13H2,1-4H3,(H,26,29)/t19-,23+/m0/s1.

What are the key properties of propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 469.61 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5R)-7-methyl-5-(2-methylphenyl)-3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98153685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).