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

C30H33FN4O3S — CID 46112577

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

ethyl 5-(2-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 46112577) has the molecular formula C30H33FN4O3S and a molecular weight of 548.68 g/mol. Its IUPAC name is ethyl 5-(2-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: ethyl 5-(2-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: 46112577
• Molecular Formula: C30H33FN4O3S
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.23
• IUPAC Name: ethyl 5-(2-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: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(CCc4ccccc4)CC3)N2C1c1ccccc1F
• InChI: InChI=1S/C30H33FN4O3S/c1-3-38-29(37)27-21(2)32-30-35(28(27)24-11-7-8-12-25(24)31)23(20-39-30)19-26(36)34-17-15-33(16-18-34)14-13-22-9-5-4-6-10-22/h4-12,20,28H,3,13-19H2,1-2H3
• InChIKey: PBNVTXNZSGZRRB-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 65.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-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 ethyl 5-(2-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 46112577) is ethyl 5-(2-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 ethyl 5-(2-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 ethyl 5-(2-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 CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(CCc4ccccc4)CC3)N2C1c1ccccc1F.

What is the InChIKey of ethyl 5-(2-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 PBNVTXNZSGZRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3S/c1-3-38-29(37)27-21(2)32-30-35(28(27)24-11-7-8-12-25(24)31)23(20-39-30)19-26(36)34-17-15-33(16-18-34)14-13-22-9-5-4-6-10-22/h4-12,20,28H,3,13-19H2,1-2H3.

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

ethyl 5-(2-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 548.68 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2-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 46112577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).