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

C28H31N3O4S — CID 98154734

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

propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98154734) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98154734
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(C)c2)N2C(CC(=O)NCCOc3ccccc3)=CSC2=N1
• InChI: InChI=1S/C28H31N3O4S/c1-18(2)35-27(33)25-20(4)30-28-31(26(25)21-10-8-9-19(3)15-21)22(17-36-28)16-24(32)29-13-14-34-23-11-6-5-7-12-23/h5-12,15,17-18,26H,13-14,16H2,1-4H3,(H,29,32)/t26-/m1/s1
• InChIKey: CFRJBJUKAZYPFA-AREMUKBSSA-N
• XLogP: 5.11
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98154734) is propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2cccc(C)c2)N2C(CC(=O)NCCOc3ccccc3)=CSC2=N1.

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

The InChIKey is CFRJBJUKAZYPFA-AREMUKBSSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-18(2)35-27(33)25-20(4)30-28-31(26(25)21-10-8-9-19(3)15-21)22(17-36-28)16-24(32)29-13-14-34-23-11-6-5-7-12-23/h5-12,15,17-18,26H,13-14,16H2,1-4H3,(H,29,32)/t26-/m1/s1.

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

propan-2-yl (5R)-7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 5.11, 9 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-(3-methylphenyl)-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98154734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).