(5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C39H37N3O4S — CID 129444818

About (5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 129444818) has the molecular formula C39H37N3O4S and a molecular weight of 643.81 g/mol. Its IUPAC name is (5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 129444818
• Molecular Formula: C39H37N3O4S
• Molecular Weight: 643.81 g/mol
• Exact Mass: 643.25
• IUPAC Name: (5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(sc(=Cc3ccc(OCCOc4ccc(C(C)(C)C)cc4)cc3)c2=O)=N1
• InChI: InChI=1S/C39H37N3O4S/c1-26-34(36(43)41-30-13-9-6-10-14-30)35(28-11-7-5-8-12-28)42-37(44)33(47-38(42)40-26)25-27-15-19-31(20-16-27)45-23-24-46-32-21-17-29(18-22-32)39(2,3)4/h5-22,25,35H,23-24H2,1-4H3,(H,41,43)/t35-/m1/s1
• InChIKey: WJUVCSVMOGEOHS-PGUFJCEWSA-N
• XLogP: 6.63
• TPSA: 81.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.81
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 129444818) is (5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(sc(=Cc3ccc(OCCOc4ccc(C(C)(C)C)cc4)cc3)c2=O)=N1.

What is the InChIKey of (5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is WJUVCSVMOGEOHS-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H37N3O4S/c1-26-34(36(43)41-30-13-9-6-10-14-30)35(28-11-7-5-8-12-28)42-37(44)33(47-38(42)40-26)25-27-15-19-31(20-16-27)45-23-24-46-32-21-17-29(18-22-32)39(2,3)4/h5-22,25,35H,23-24H2,1-4H3,(H,41,43)/t35-/m1/s1.

What are the key properties of (5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 643.81 g/mol, XLogP of 6.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-2-[[4-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 129444818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).