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

C28H35N3O5S — CID 98425171

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

ethyl (5R)-5-(2,5-dimethylphenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98425171) has the molecular formula C28H35N3O5S and a molecular weight of 525.67 g/mol. Its IUPAC name is ethyl (5R)-5-(2,5-dimethylphenyl)-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 (5R)-5-(2,5-dimethylphenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98425171
• Molecular Formula: C28H35N3O5S
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.23
• IUPAC Name: ethyl (5R)-5-(2,5-dimethylphenyl)-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(C)ccc1C
• InChI: InChI=1S/C28H35N3O5S/c1-6-35-26(33)20-9-8-12-30(15-20)23(32)14-21-16-37-28-29-19(5)24(27(34)36-7-2)25(31(21)28)22-13-17(3)10-11-18(22)4/h10-11,13,16,20,25H,6-9,12,14-15H2,1-5H3/t20-,25+/m0/s1
• InChIKey: AWYFMUXGCNWGFF-NBGIEHNGSA-N
• XLogP: 4.63
• TPSA: 88.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-(2,5-dimethylphenyl)-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 (5R)-5-(2,5-dimethylphenyl)-3-[2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98425171) is ethyl (5R)-5-(2,5-dimethylphenyl)-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 (5R)-5-(2,5-dimethylphenyl)-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 (5R)-5-(2,5-dimethylphenyl)-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(C)ccc1C.

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

The InChIKey is AWYFMUXGCNWGFF-NBGIEHNGSA-N. The full InChI is InChI=1S/C28H35N3O5S/c1-6-35-26(33)20-9-8-12-30(15-20)23(32)14-21-16-37-28-29-19(5)24(27(34)36-7-2)25(31(21)28)22-13-17(3)10-11-18(22)4/h10-11,13,16,20,25H,6-9,12,14-15H2,1-5H3/t20-,25+/m0/s1.

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

ethyl (5R)-5-(2,5-dimethylphenyl)-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 525.67 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(2,5-dimethylphenyl)-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 98425171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).