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

C28H28F2N4O3S — CID 46112155

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

methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112155) has the molecular formula C28H28F2N4O3S and a molecular weight of 538.62 g/mol. Its IUPAC name is methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46112155
• Molecular Formula: C28H28F2N4O3S
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.19
• IUPAC Name: methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)C(c2cccc(F)c2)N2C(CC(=O)N3CCN(c4ccccc4F)CC3)=CSC2=N1
• InChI: InChI=1S/C28H28F2N4O3S/c1-3-22-25(27(36)37-2)26(18-7-6-8-19(29)15-18)34-20(17-38-28(34)31-22)16-24(35)33-13-11-32(12-14-33)23-10-5-4-9-21(23)30/h4-10,15,17,26H,3,11-14,16H2,1-2H3
• InChIKey: IKAOHCSBTBPTAR-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 65.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112155) is methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2cccc(F)c2)N2C(CC(=O)N3CCN(c4ccccc4F)CC3)=CSC2=N1.

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

The InChIKey is IKAOHCSBTBPTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O3S/c1-3-22-25(27(36)37-2)26(18-7-6-8-19(29)15-18)34-20(17-38-28(34)31-22)16-24(35)33-13-11-32(12-14-33)23-10-5-4-9-21(23)30/h4-10,15,17,26H,3,11-14,16H2,1-2H3.

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

methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 538.62 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).