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

C28H35N3O7S — CID 98355637

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

ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98355637) has the molecular formula C28H35N3O7S and a molecular weight of 557.67 g/mol. Its IUPAC name is ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98355637
• Molecular Formula: C28H35N3O7S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.22
• IUPAC Name: ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[C@H](C(=O)OCC)C3)N2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C28H35N3O7S/c1-6-37-26(33)18-9-8-12-30(15-18)23(32)13-19-16-39-28-29-17(3)24(27(34)38-7-2)25(31(19)28)21-14-20(35-4)10-11-22(21)36-5/h10-11,14,16,18,25H,6-9,12-13,15H2,1-5H3/t18-,25-/m0/s1
• InChIKey: LBWPYWXOMJIICM-BVZFJXPGSA-N
• XLogP: 4.03
• TPSA: 106.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98355637) is ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[C@H](C(=O)OCC)C3)N2[C@H]1c1cc(OC)ccc1OC.

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

The InChIKey is LBWPYWXOMJIICM-BVZFJXPGSA-N. The full InChI is InChI=1S/C28H35N3O7S/c1-6-37-26(33)18-9-8-12-30(15-18)23(32)13-19-16-39-28-29-17(3)24(27(34)38-7-2)25(31(19)28)21-14-20(35-4)10-11-22(21)36-5/h10-11,14,16,18,25H,6-9,12-13,15H2,1-5H3/t18-,25-/m0/s1.

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

ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 557.67 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98355637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).