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

C29H35N3O5S — CID 98424856

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

prop-2-enyl (5R)-5-(2,5-dimethylphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98424856) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is prop-2-enyl (5R)-5-(2,5-dimethylphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R)-5-(2,5-dimethylphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98424856
• Molecular Formula: C29H35N3O5S
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.23
• IUPAC Name: prop-2-enyl (5R)-5-(2,5-dimethylphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=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/C29H35N3O5S/c1-6-13-37-28(35)25-20(5)30-29-32(26(25)23-14-18(3)10-11-19(23)4)22(17-38-29)15-24(33)31-12-8-9-21(16-31)27(34)36-7-2/h6,10-11,14,17,21,26H,1,7-9,12-13,15-16H2,2-5H3/t21-,26-/m1/s1
• InChIKey: OJLRUOBDCQJRKY-QFQXNSOFSA-N
• XLogP: 4.80
• TPSA: 88.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl (5R)-5-(2,5-dimethylphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98424856) is prop-2-enyl (5R)-5-(2,5-dimethylphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5R)-5-(2,5-dimethylphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=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 prop-2-enyl (5R)-5-(2,5-dimethylphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OJLRUOBDCQJRKY-QFQXNSOFSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-6-13-37-28(35)25-20(5)30-29-32(26(25)23-14-18(3)10-11-19(23)4)22(17-38-29)15-24(33)31-12-8-9-21(16-31)27(34)36-7-2/h6,10-11,14,17,21,26H,1,7-9,12-13,15-16H2,2-5H3/t21-,26-/m1/s1.

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

prop-2-enyl (5R)-5-(2,5-dimethylphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 537.68 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R)-5-(2,5-dimethylphenyl)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98424856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).