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

C26H34N4O5S — CID 98373366

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

propan-2-yl (5S)-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 98373366) has the molecular formula C26H34N4O5S and a molecular weight of 514.65 g/mol. Its IUPAC name is propan-2-yl (5S)-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: propan-2-yl (5S)-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: 98373366
• Molecular Formula: C26H34N4O5S
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.22
• IUPAC Name: propan-2-yl (5S)-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)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CCN(C)CC4)N32)c1OC
• InChI: InChI=1S/C26H34N4O5S/c1-16(2)35-25(32)22-17(3)27-26-30(23(22)19-8-7-9-20(33-5)24(19)34-6)18(15-36-26)14-21(31)29-12-10-28(4)11-13-29/h7-9,15-16,23H,10-14H2,1-6H3/t23-/m0/s1
• InChIKey: OTXPOLLNRKLUDL-QHCPKHFHSA-N
• XLogP: 3.39
• TPSA: 83.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (5S)-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 propan-2-yl (5S)-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 98373366) is propan-2-yl (5S)-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 propan-2-yl (5S)-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 propan-2-yl (5S)-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)OC(C)C)=C(C)N=C3SC=C(CC(=O)N4CCN(C)CC4)N32)c1OC.

What is the InChIKey of propan-2-yl (5S)-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 OTXPOLLNRKLUDL-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H34N4O5S/c1-16(2)35-25(32)22-17(3)27-26-30(23(22)19-8-7-9-20(33-5)24(19)34-6)18(15-36-26)14-21(31)29-12-10-28(4)11-13-29/h7-9,15-16,23H,10-14H2,1-6H3/t23-/m0/s1.

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

propan-2-yl (5S)-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 514.65 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-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 98373366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).