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

C30H33FN4O3S — CID 46112251

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

propan-2-yl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112251) has the molecular formula C30H33FN4O3S and a molecular weight of 548.68 g/mol. Its IUPAC name is propan-2-yl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46112251
• Molecular Formula: C30H33FN4O3S
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.23
• IUPAC Name: propan-2-yl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)C(c2ccc(C)cc2)N2C(CC(=O)N3CCN(c4ccccc4F)CC3)=CSC2=N1
• InChI: InChI=1S/C30H33FN4O3S/c1-19(2)38-29(37)27-21(4)32-30-35(28(27)22-11-9-20(3)10-12-22)23(18-39-30)17-26(36)34-15-13-33(14-16-34)25-8-6-5-7-24(25)31/h5-12,18-19,28H,13-17H2,1-4H3
• InChIKey: BFUFRASPSJRNBB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 65.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112251) is propan-2-yl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(C)cc2)N2C(CC(=O)N3CCN(c4ccccc4F)CC3)=CSC2=N1.

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

The InChIKey is BFUFRASPSJRNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3S/c1-19(2)38-29(37)27-21(4)32-30-35(28(27)22-11-9-20(3)10-12-22)23(18-39-30)17-26(36)34-15-13-33(14-16-34)25-8-6-5-7-24(25)31/h5-12,18-19,28H,13-17H2,1-4H3.

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

propan-2-yl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 548.68 g/mol, XLogP of 5.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).