ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H29N3O5S — CID 126068624

About ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126068624) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126068624
• Molecular Formula: C29H29N3O5S
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.18
• IUPAC Name: ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H29N3O5S/c1-3-35-28(34)25-18(2)30-29-32(26(25)20-9-12-22-23(16-20)37-17-36-22)27(33)24(38-29)15-19-7-10-21(11-8-19)31-13-5-4-6-14-31/h7-12,15-16,26H,3-6,13-14,17H2,1-2H3/b24-15+/t26-/m1/s1
• InChIKey: QLRCRVODNZXBPZ-KMBIYUNPSA-N
• XLogP: 3.52
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126068624) is ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCCCC4)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QLRCRVODNZXBPZ-KMBIYUNPSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-3-35-28(34)25-18(2)30-29-32(26(25)20-9-12-22-23(16-20)37-17-36-22)27(33)24(38-29)15-19-7-10-21(11-8-19)31-13-5-4-6-14-31/h7-12,15-16,26H,3-6,13-14,17H2,1-2H3/b24-15+/t26-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 531.63 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-7-methyl-3-oxo-2-[(4-piperidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126068624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).