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

C29H32N4O4S — CID 98356094

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

methyl (5S)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98356094) has the molecular formula C29H32N4O4S and a molecular weight of 532.67 g/mol. Its IUPAC name is methyl (5S)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98356094
• Molecular Formula: C29H32N4O4S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.21
• IUPAC Name: methyl (5S)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(Cc4ccccc4)CC3)N2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C29H32N4O4S/c1-20-26(28(35)37-3)27(22-10-7-11-24(16-22)36-2)33-23(19-38-29(33)30-20)17-25(34)32-14-12-31(13-15-32)18-21-8-5-4-6-9-21/h4-11,16,19,27H,12-15,17-18H2,1-3H3/t27-/m0/s1
• InChIKey: XOCBXDSCMMYDNC-MHZLTWQESA-N
• XLogP: 4.18
• TPSA: 74.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98356094) is methyl (5S)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5S)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(Cc4ccccc4)CC3)N2[C@H]1c1cccc(OC)c1.

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

The InChIKey is XOCBXDSCMMYDNC-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32N4O4S/c1-20-26(28(35)37-3)27(22-10-7-11-24(16-22)36-2)33-23(19-38-29(33)30-20)17-25(34)32-14-12-31(13-15-32)18-21-8-5-4-6-9-21/h4-11,16,19,27H,12-15,17-18H2,1-3H3/t27-/m0/s1.

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

methyl (5S)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 532.67 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98356094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).