(2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C34H34N4O4S — CID 126067010

About (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126067010) has the molecular formula C34H34N4O4S and a molecular weight of 594.74 g/mol. Its IUPAC name is (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126067010
• Molecular Formula: C34H34N4O4S
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.23
• IUPAC Name: (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(N5CCCC5)cc4C)c(=O)n32)c(OC)c1
• InChI: InChI=1S/C34H34N4O4S/c1-21-18-25(37-16-8-9-17-37)13-12-23(21)19-29-33(40)38-31(27-15-14-26(41-3)20-28(27)42-4)30(22(2)35-34(38)43-29)32(39)36-24-10-6-5-7-11-24/h5-7,10-15,18-20,31H,8-9,16-17H2,1-4H3,(H,36,39)/b29-19+/t31-/m1/s1
• InChIKey: VLXHBPYTZBYHLB-ASUJOLEISA-N
• XLogP: 4.80
• TPSA: 85.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126067010) is (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(N5CCCC5)cc4C)c(=O)n32)c(OC)c1.

What is the InChIKey of (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is VLXHBPYTZBYHLB-ASUJOLEISA-N. The full InChI is InChI=1S/C34H34N4O4S/c1-21-18-25(37-16-8-9-17-37)13-12-23(21)19-29-33(40)38-31(27-15-14-26(41-3)20-28(27)42-4)30(22(2)35-34(38)43-29)32(39)36-24-10-6-5-7-11-24/h5-7,10-15,18-20,31H,8-9,16-17H2,1-4H3,(H,36,39)/b29-19+/t31-/m1/s1.

What are the key properties of (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 594.74 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126067010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).