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

C29H30N4O5S — CID 98259119

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

methyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98259119) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is methyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98259119
• Molecular Formula: C29H30N4O5S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.19
• IUPAC Name: methyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@@H]1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C29H30N4O5S/c1-19-26(28(36)37-3)27(21-8-7-11-24(16-21)38-23-9-5-4-6-10-23)33-22(18-39-29(33)30-19)17-25(35)32-14-12-31(13-15-32)20(2)34/h4-11,16,18,27H,12-15,17H2,1-3H3/t27-/m1/s1
• InChIKey: SXAZPJGRRWREMH-HHHXNRCGSA-N
• XLogP: 4.31
• TPSA: 91.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98259119) is methyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@@H]1c1cccc(Oc2ccccc2)c1.

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

The InChIKey is SXAZPJGRRWREMH-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-19-26(28(36)37-3)27(21-8-7-11-24(16-21)38-23-9-5-4-6-10-23)33-22(18-39-29(33)30-19)17-25(35)32-14-12-31(13-15-32)20(2)34/h4-11,16,18,27H,12-15,17H2,1-3H3/t27-/m1/s1.

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

methyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 546.65 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98259119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).