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

C33H37N3O6S — CID 98355881

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

ethyl (5R)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98355881) has the molecular formula C33H37N3O6S and a molecular weight of 603.74 g/mol. Its IUPAC name is ethyl (5R)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98355881
• Molecular Formula: C33H37N3O6S
• Molecular Weight: 603.74 g/mol
• Exact Mass: 603.24
• IUPAC Name: ethyl (5R)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC(C(=O)OCC)CC3)N2[C@@H]1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C33H37N3O6S/c1-4-40-31(38)24-14-16-35(17-15-24)28(37)19-26-21-43-33-34-22(3)29(32(39)41-5-2)30(36(26)33)25-12-9-13-27(18-25)42-20-23-10-7-6-8-11-23/h6-13,18,21,24,30H,4-5,14-17,19-20H2,1-3H3/t30-/m1/s1
• InChIKey: NSBAGTYLVSHCDI-SSEXGKCCSA-N
• XLogP: 5.60
• TPSA: 97.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.74
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98355881) is ethyl (5R)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC(C(=O)OCC)CC3)N2[C@@H]1c1cccc(OCc2ccccc2)c1.

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

The InChIKey is NSBAGTYLVSHCDI-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H37N3O6S/c1-4-40-31(38)24-14-16-35(17-15-24)28(37)19-26-21-43-33-34-22(3)29(32(39)41-5-2)30(36(26)33)25-12-9-13-27(18-25)42-20-23-10-7-6-8-11-23/h6-13,18,21,24,30H,4-5,14-17,19-20H2,1-3H3/t30-/m1/s1.

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

ethyl (5R)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 603.74 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98355881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).