benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H31N3O4S — CID 98154659

About benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98154659) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98154659
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3cc(C)ccc3C)N12
• InChI: InChI=1S/C28H31N3O4S/c1-18-10-11-19(2)23(14-18)26-25(27(33)35-16-21-8-6-5-7-9-21)20(3)30-28-31(26)22(17-36-28)15-24(32)29-12-13-34-4/h5-11,14,17,26H,12-13,15-16H2,1-4H3,(H,29,32)/t26-/m0/s1
• InChIKey: OBAYDOPGAKMNMY-SANMLTNESA-N
• XLogP: 4.77
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.77
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 benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98154659) is benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCNC(=O)CC1=CSC2=NC(C)=C(C(=O)OCc3ccccc3)[C@H](c3cc(C)ccc3C)N12.

What is the InChIKey of benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OBAYDOPGAKMNMY-SANMLTNESA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-18-10-11-19(2)23(14-18)26-25(27(33)35-16-21-8-6-5-7-9-21)20(3)30-28-31(26)22(17-36-28)15-24(32)29-12-13-34-4/h5-11,14,17,26H,12-13,15-16H2,1-4H3,(H,29,32)/t26-/m0/s1.

What are the key properties of benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S)-5-(2,5-dimethylphenyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98154659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).