tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H34ClN3O5S — CID 98355414

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

tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98355414) has the molecular formula C28H34ClN3O5S and a molecular weight of 560.12 g/mol. Its IUPAC name is tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98355414
• Molecular Formula: C28H34ClN3O5S
• Molecular Weight: 560.12 g/mol
• Exact Mass: 559.19
• IUPAC Name: tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC(C)(C)C)[C@H](c4ccc(Cl)cc4)N23)C1
• InChI: InChI=1S/C28H34ClN3O5S/c1-6-36-25(34)19-8-7-13-31(15-19)22(33)14-21-16-38-27-30-17(2)23(26(35)37-28(3,4)5)24(32(21)27)18-9-11-20(29)12-10-18/h9-12,16,19,24H,6-8,13-15H2,1-5H3/t19-,24+/m1/s1
• InChIKey: AAGRUBJRJRXTPL-DVECYGJZSA-N
• XLogP: 5.45
• TPSA: 88.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.12
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98355414) is tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC(C)(C)C)[C@H](c4ccc(Cl)cc4)N23)C1.

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

The InChIKey is AAGRUBJRJRXTPL-DVECYGJZSA-N. The full InChI is InChI=1S/C28H34ClN3O5S/c1-6-36-25(34)19-8-7-13-31(15-19)22(33)14-21-16-38-27-30-17(2)23(26(35)37-28(3,4)5)24(32(21)27)18-9-11-20(29)12-10-18/h9-12,16,19,24H,6-8,13-15H2,1-5H3/t19-,24+/m1/s1.

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

tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 560.12 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98355414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).