methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H28FN3O3S — CID 98204192

About methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98204192) has the molecular formula C27H28FN3O3S and a molecular weight of 493.60 g/mol. Its IUPAC name is methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98204192
• Molecular Formula: C27H28FN3O3S
• Molecular Weight: 493.60 g/mol
• Exact Mass: 493.18
• IUPAC Name: methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H28FN3O3S/c1-16(2)19-7-9-20(10-8-19)25-24(26(33)34-4)17(3)30-27-31(25)22(15-35-27)13-23(32)29-14-18-5-11-21(28)12-6-18/h5-12,15-16,25H,13-14H2,1-4H3,(H,29,32)/t25-/m1/s1
• InChIKey: JDAXKTLXCDMGJA-RUZDIDTESA-N
• XLogP: 5.40
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.60
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98204192) is methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc(F)cc3)N2[C@@H]1c1ccc(C(C)C)cc1.

What is the InChIKey of methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JDAXKTLXCDMGJA-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28FN3O3S/c1-16(2)19-7-9-20(10-8-19)25-24(26(33)34-4)17(3)30-27-31(25)22(15-35-27)13-23(32)29-14-18-5-11-21(28)12-6-18/h5-12,15-16,25H,13-14H2,1-4H3,(H,29,32)/t25-/m1/s1.

What are the key properties of methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98204192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).