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

C29H38N4O3S — CID 98388431

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

methyl (5R)-3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98388431) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 g/mol. Its IUPAC name is methyl (5R)-3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98388431
• Molecular Formula: C29H38N4O3S
• Molecular Weight: 522.72 g/mol
• Exact Mass: 522.27
• IUPAC Name: methyl (5R)-3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2ccc(C)cc2C)N2C(CC(=O)N3CCN(C4CCCC4)CC3)=CSC2=N1
• InChI: InChI=1S/C29H38N4O3S/c1-5-24-26(28(35)36-4)27(23-11-10-19(2)16-20(23)3)33-22(18-37-29(33)30-24)17-25(34)32-14-12-31(13-15-32)21-8-6-7-9-21/h10-11,16,18,21,27H,5-9,12-15,17H2,1-4H3/t27-/m1/s1
• InChIKey: MINFLYPQCPJIOH-HHHXNRCGSA-N
• XLogP: 4.92
• TPSA: 65.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.72
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98388431) is methyl (5R)-3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5R)-3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccc(C)cc2C)N2C(CC(=O)N3CCN(C4CCCC4)CC3)=CSC2=N1.

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

The InChIKey is MINFLYPQCPJIOH-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-5-24-26(28(35)36-4)27(23-11-10-19(2)16-20(23)3)33-22(18-37-29(33)30-24)17-25(34)32-14-12-31(13-15-32)21-8-6-7-9-21/h10-11,16,18,21,27H,5-9,12-15,17H2,1-4H3/t27-/m1/s1.

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

methyl (5R)-3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.72 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-5-(2,4-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98388431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).