methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H31FN4O4S — CID 98361395

About methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98361395) has the molecular formula C25H31FN4O4S and a molecular weight of 502.61 g/mol. Its IUPAC name is methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98361395
• Molecular Formula: C25H31FN4O4S
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.21
• IUPAC Name: methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2cccc(F)c2)N2C(CC(=O)NCCCN3CCOCC3)=CSC2=N1
• InChI: InChI=1S/C25H31FN4O4S/c1-3-20-22(24(32)33-2)23(17-6-4-7-18(26)14-17)30-19(16-35-25(30)28-20)15-21(31)27-8-5-9-29-10-12-34-13-11-29/h4,6-7,14,16,23H,3,5,8-13,15H2,1-2H3,(H,27,31)/t23-/m0/s1
• InChIKey: XIASQPDLZALCNT-QHCPKHFHSA-N
• XLogP: 3.19
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98361395) is methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2cccc(F)c2)N2C(CC(=O)NCCCN3CCOCC3)=CSC2=N1.

What is the InChIKey of methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XIASQPDLZALCNT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31FN4O4S/c1-3-20-22(24(32)33-2)23(17-6-4-7-18(26)14-17)30-19(16-35-25(30)28-20)15-21(31)27-8-5-9-29-10-12-34-13-11-29/h4,6-7,14,16,23H,3,5,8-13,15H2,1-2H3,(H,27,31)/t23-/m0/s1.

What are the key properties of methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 502.61 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-7-ethyl-5-(3-fluorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98361395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).