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

C33H37N3O7S — CID 98405437

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

ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98405437) has the molecular formula C33H37N3O7S and a molecular weight of 619.74 g/mol. Its IUPAC name is ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98405437
• Molecular Formula: C33H37N3O7S
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.24
• IUPAC Name: ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N3CCC(C(=O)OCC)CC3)N2[C@@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C33H37N3O7S/c1-5-42-31(38)22-14-16-35(17-15-22)27(37)18-23-20-44-33-34-29(21-10-8-7-9-11-21)28(32(39)43-6-2)30(36(23)33)25-19-24(40-3)12-13-26(25)41-4/h7-13,19-20,22,30H,5-6,14-18H2,1-4H3/t30-/m1/s1
• InChIKey: KFTUHSXXGAEPHM-SSEXGKCCSA-N
• XLogP: 5.17
• TPSA: 106.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98405437) is ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N3CCC(C(=O)OCC)CC3)N2[C@@H]1c1cc(OC)ccc1OC.

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

The InChIKey is KFTUHSXXGAEPHM-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H37N3O7S/c1-5-42-31(38)22-14-16-35(17-15-22)27(37)18-23-20-44-33-34-29(21-10-8-7-9-11-21)28(32(39)43-6-2)30(36(23)33)25-19-24(40-3)12-13-26(25)41-4/h7-13,19-20,22,30H,5-6,14-18H2,1-4H3/t30-/m1/s1.

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

ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.74 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(2,5-dimethoxyphenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98405437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).