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

C32H35N3O6S — CID 98425243

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

ethyl (5R)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98425243) has the molecular formula C32H35N3O6S and a molecular weight of 589.71 g/mol. Its IUPAC name is ethyl (5R)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98425243
• Molecular Formula: C32H35N3O6S
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.22
• IUPAC Name: ethyl (5R)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-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]1c1ccccc1OC
• InChI: InChI=1S/C32H35N3O6S/c1-4-40-30(37)22-14-11-17-34(19-22)26(36)18-23-20-42-32-33-28(21-12-7-6-8-13-21)27(31(38)41-5-2)29(35(23)32)24-15-9-10-16-25(24)39-3/h6-10,12-13,15-16,20,22,29H,4-5,11,14,17-19H2,1-3H3/t22-,29+/m0/s1
• InChIKey: QVUWVKVHMRADKI-PZGXJGMVSA-N
• XLogP: 5.16
• TPSA: 97.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98425243) is ethyl (5R)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-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]1c1ccccc1OC.

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

The InChIKey is QVUWVKVHMRADKI-PZGXJGMVSA-N. The full InChI is InChI=1S/C32H35N3O6S/c1-4-40-30(37)22-14-11-17-34(19-22)26(36)18-23-20-42-32-33-28(21-12-7-6-8-13-21)27(31(38)41-5-2)29(35(23)32)24-15-9-10-16-25(24)39-3/h6-10,12-13,15-16,20,22,29H,4-5,11,14,17-19H2,1-3H3/t22-,29+/m0/s1.

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

ethyl (5R)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 589.71 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-5-(2-methoxyphenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98425243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).