ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H25N3O4S — CID 126383828

About ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126383828) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126383828
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)NCc2ccccc2)c1
• InChI: InChI=1S/C25H25N3O4S/c1-3-31-24(30)22-17(2)27-25-28(12-13-33-25)23(22)19-10-7-11-20(14-19)32-16-21(29)26-15-18-8-5-4-6-9-18/h4-14,23H,3,15-16H2,1-2H3,(H,26,29)/t23-/m1/s1
• InChIKey: WFRUXGZRLDCLFT-HSZRJFAPSA-N
• XLogP: 4.15
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126383828) is ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1cccc(OCC(=O)NCc2ccccc2)c1.

What is the InChIKey of ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WFRUXGZRLDCLFT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-3-31-24(30)22-17(2)27-25-28(12-13-33-25)23(22)19-10-7-11-20(14-19)32-16-21(29)26-15-18-8-5-4-6-9-18/h4-14,23H,3,15-16H2,1-2H3,(H,26,29)/t23-/m1/s1.

What are the key properties of ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-[3-[2-(benzylamino)-2-oxoethoxy]phenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126383828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).