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

C28H35N3O5S — CID 98355824

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

tert-butyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98355824) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is tert-butyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98355824
• Molecular Formula: C28H35N3O5S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.23
• IUPAC Name: tert-butyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC(C)(C)C)[C@H](c4ccccc4)N23)CC1
• InChI: InChI=1S/C28H35N3O5S/c1-6-35-25(33)20-12-14-30(15-13-20)22(32)16-21-17-37-27-29-18(2)23(26(34)36-28(3,4)5)24(31(21)27)19-10-8-7-9-11-19/h7-11,17,20,24H,6,12-16H2,1-5H3/t24-/m0/s1
• InChIKey: CHVGSAXUNVOJSV-DEOSSOPVSA-N
• XLogP: 4.80
• TPSA: 88.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98355824) is tert-butyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for tert-butyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC(C)(C)C)[C@H](c4ccccc4)N23)CC1.

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

The InChIKey is CHVGSAXUNVOJSV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-6-35-25(33)20-12-14-30(15-13-20)22(32)16-21-17-37-27-29-18(2)23(26(34)36-28(3,4)5)24(31(21)27)19-10-8-7-9-11-19/h7-11,17,20,24H,6,12-16H2,1-5H3/t24-/m0/s1.

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

tert-butyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 525.67 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98355824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).