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

C31H35N3O3S — CID 98293351

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

methyl (5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98293351) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is methyl (5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98293351
• Molecular Formula: C31H35N3O3S
• Molecular Weight: 529.71 g/mol
• Exact Mass: 529.24
• IUPAC Name: methyl (5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@H](c2cccc(C)c2)N2C(CC(=O)N3CCC(Cc4ccccc4)CC3)=CSC2=N1
• InChI: InChI=1S/C31H35N3O3S/c1-4-26-28(30(36)37-3)29(24-12-8-9-21(2)17-24)34-25(20-38-31(34)32-26)19-27(35)33-15-13-23(14-16-33)18-22-10-6-5-7-11-22/h5-12,17,20,23,29H,4,13-16,18-19H2,1-3H3/t29-/m0/s1
• InChIKey: AGDHYKQJLBPAFP-LJAQVGFWSA-N
• XLogP: 6.00
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.71
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98293351) is methyl (5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@H](c2cccc(C)c2)N2C(CC(=O)N3CCC(Cc4ccccc4)CC3)=CSC2=N1.

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

The InChIKey is AGDHYKQJLBPAFP-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-4-26-28(30(36)37-3)29(24-12-8-9-21(2)17-24)34-25(20-38-31(34)32-26)19-27(35)33-15-13-23(14-16-33)18-22-10-6-5-7-11-22/h5-12,17,20,23,29H,4,13-16,18-19H2,1-3H3/t29-/m0/s1.

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

methyl (5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 529.71 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98293351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).