benzyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H34N4O5S — CID 98373383

About benzyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

benzyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98373383) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is benzyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: benzyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98373383
• Molecular Formula: C30H34N4O5S
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.22
• IUPAC Name: benzyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SC=C(CC(=O)N4CCN(C)CC4)N32)c1OC
• InChI: InChI=1S/C30H34N4O5S/c1-20-26(29(36)39-18-21-9-6-5-7-10-21)27(23-11-8-12-24(37-3)28(23)38-4)34-22(19-40-30(34)31-20)17-25(35)33-15-13-32(2)14-16-33/h5-12,19,27H,13-18H2,1-4H3/t27-/m1/s1
• InChIKey: PZVHQCGSKABHHR-HHHXNRCGSA-N
• XLogP: 4.19
• TPSA: 83.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of benzyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98373383) is benzyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for benzyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SC=C(CC(=O)N4CCN(C)CC4)N32)c1OC.

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

The InChIKey is PZVHQCGSKABHHR-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-20-26(29(36)39-18-21-9-6-5-7-10-21)27(23-11-8-12-24(37-3)28(23)38-4)34-22(19-40-30(34)31-20)17-25(35)33-15-13-32(2)14-16-33/h5-12,19,27H,13-18H2,1-4H3/t27-/m1/s1.

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

benzyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 562.69 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5R)-5-(2,3-dimethoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98373383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).