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

C31H32ClN3O5S — CID 98425353

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

ethyl (5R)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98425353) has the molecular formula C31H32ClN3O5S and a molecular weight of 594.13 g/mol. Its IUPAC name is ethyl (5R)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98425353
• Molecular Formula: C31H32ClN3O5S
• Molecular Weight: 594.13 g/mol
• Exact Mass: 593.18
• IUPAC Name: ethyl (5R)-5-(4-chlorophenyl)-3-[2-[(3R)-3-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@@H](C(=O)OCC)C3)N2[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H32ClN3O5S/c1-3-39-29(37)22-11-8-16-34(18-22)25(36)17-24-19-41-31-33-27(20-9-6-5-7-10-20)26(30(38)40-4-2)28(35(24)31)21-12-14-23(32)15-13-21/h5-7,9-10,12-15,19,22,28H,3-4,8,11,16-18H2,1-2H3/t22-,28-/m1/s1
• InChIKey: SSGCSGSQTOOSJT-SKCUWOTOSA-N
• XLogP: 5.81
• 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	594.13
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98425353) is ethyl (5R)-5-(4-chlorophenyl)-3-[2-[(3R)-3-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-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5R)-5-(4-chlorophenyl)-3-[2-[(3R)-3-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@@H](C(=O)OCC)C3)N2[C@@H]1c1ccc(Cl)cc1.

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

The InChIKey is SSGCSGSQTOOSJT-SKCUWOTOSA-N. The full InChI is InChI=1S/C31H32ClN3O5S/c1-3-39-29(37)22-11-8-16-34(18-22)25(36)17-24-19-41-31-33-27(20-9-6-5-7-10-20)26(30(38)40-4-2)28(35(24)31)21-12-14-23(32)15-13-21/h5-7,9-10,12-15,19,22,28H,3-4,8,11,16-18H2,1-2H3/t22-,28-/m1/s1.

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

ethyl (5R)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 594.13 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(4-chlorophenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98425353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).