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

C32H35N3O5S — CID 98425347

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

ethyl (5S)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98425347) has the molecular formula C32H35N3O5S and a molecular weight of 573.72 g/mol. Its IUPAC name is ethyl (5S)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98425347
• Molecular Formula: C32H35N3O5S
• Molecular Weight: 573.72 g/mol
• Exact Mass: 573.23
• IUPAC Name: ethyl (5S)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(4-methylphenyl)-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@@H](C(=O)OCC)C3)N2[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C32H35N3O5S/c1-4-39-30(37)24-12-9-17-34(19-24)26(36)18-25-20-41-32-33-28(22-10-7-6-8-11-22)27(31(38)40-5-2)29(35(25)32)23-15-13-21(3)14-16-23/h6-8,10-11,13-16,20,24,29H,4-5,9,12,17-19H2,1-3H3/t24-,29+/m1/s1
• InChIKey: JTSBDVCCOFNOSE-GIGWZHCTSA-N
• XLogP: 5.46
• TPSA: 88.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.72
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98425347) is ethyl (5S)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(4-methylphenyl)-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@@H](C(=O)OCC)C3)N2[C@H]1c1ccc(C)cc1.

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

The InChIKey is JTSBDVCCOFNOSE-GIGWZHCTSA-N. The full InChI is InChI=1S/C32H35N3O5S/c1-4-39-30(37)24-12-9-17-34(19-24)26(36)18-25-20-41-32-33-28(22-10-7-6-8-11-22)27(31(38)40-5-2)29(35(25)32)23-15-13-21(3)14-16-23/h6-8,10-11,13-16,20,24,29H,4-5,9,12,17-19H2,1-3H3/t24-,29+/m1/s1.

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

ethyl (5S)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 573.72 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(4-methylphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98425347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).