methyl (5R)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H32N4O5S — CID 98168279

About methyl (5R)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98168279) has the molecular formula C26H32N4O5S and a molecular weight of 512.63 g/mol. Its IUPAC name is methyl (5R)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98168279
• Molecular Formula: C26H32N4O5S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.21
• IUPAC Name: methyl (5R)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2cccc(OC)c2)N2C(CC(=O)NCCCN3CCCC3=O)=CSC2=N1
• InChI: InChI=1S/C26H32N4O5S/c1-4-20-23(25(33)35-3)24(17-8-5-9-19(14-17)34-2)30-18(16-36-26(30)28-20)15-21(31)27-11-7-13-29-12-6-10-22(29)32/h5,8-9,14,16,24H,4,6-7,10-13,15H2,1-3H3,(H,27,31)/t24-/m1/s1
• InChIKey: DJMUZIVHQQEYBN-XMMPIXPASA-N
• XLogP: 3.35
• TPSA: 100.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	3.35
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 (5R)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98168279) is methyl (5R)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5R)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2cccc(OC)c2)N2C(CC(=O)NCCCN3CCCC3=O)=CSC2=N1.

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

The InChIKey is DJMUZIVHQQEYBN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H32N4O5S/c1-4-20-23(25(33)35-3)24(17-8-5-9-19(14-17)34-2)30-18(16-36-26(30)28-20)15-21(31)27-11-7-13-29-12-6-10-22(29)32/h5,8-9,14,16,24H,4,6-7,10-13,15H2,1-3H3,(H,27,31)/t24-/m1/s1.

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

methyl (5R)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 512.63 g/mol, XLogP of 3.35, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-7-ethyl-5-(3-methoxyphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98168279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).