methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H31FN4O3S — CID 46112496

About methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112496) has the molecular formula C29H31FN4O3S and a molecular weight of 534.66 g/mol. Its IUPAC name is methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46112496
• Molecular Formula: C29H31FN4O3S
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.21
• IUPAC Name: methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(CCc4ccccc4)CC3)N2C1c1cccc(F)c1
• InChI: InChI=1S/C29H31FN4O3S/c1-20-26(28(36)37-2)27(22-9-6-10-23(30)17-22)34-24(19-38-29(34)31-20)18-25(35)33-15-13-32(14-16-33)12-11-21-7-4-3-5-8-21/h3-10,17,19,27H,11-16,18H2,1-2H3
• InChIKey: VEEPJBPOHJWWDI-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 65.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112496) is methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(CCc4ccccc4)CC3)N2C1c1cccc(F)c1.

What is the InChIKey of methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VEEPJBPOHJWWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3S/c1-20-26(28(36)37-2)27(22-9-6-10-23(30)17-22)34-24(19-38-29(34)31-20)18-25(35)33-15-13-32(14-16-33)12-11-21-7-4-3-5-8-21/h3-10,17,19,27H,11-16,18H2,1-2H3.

What are the key properties of methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).