(2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C33H34N4O5S — CID 126274952

About (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126274952) has the molecular formula C33H34N4O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126274952
• Molecular Formula: C33H34N4O5S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.22
• IUPAC Name: (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]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(N5CCC(C)CC5)o4)c(=O)n32)c(OC)c1
• InChI: InChI=1S/C33H34N4O5S/c1-20-14-16-36(17-15-20)28-13-11-24(42-28)19-27-32(39)37-30(25-12-10-23(40-3)18-26(25)41-4)29(21(2)34-33(37)43-27)31(38)35-22-8-6-5-7-9-22/h5-13,18-20,30H,14-17H2,1-4H3,(H,35,38)/b27-19+/t30-/m0/s1
• InChIKey: AKIUNQXVEWNITP-BFOKUZPWSA-N
• XLogP: 4.72
• TPSA: 98.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126274952) is (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]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(N5CCC(C)CC5)o4)c(=O)n32)c(OC)c1.

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

The InChIKey is AKIUNQXVEWNITP-BFOKUZPWSA-N. The full InChI is InChI=1S/C33H34N4O5S/c1-20-14-16-36(17-15-20)28-13-11-24(42-28)19-27-32(39)37-30(25-12-10-23(40-3)18-26(25)41-4)29(21(2)34-33(37)43-27)31(38)35-22-8-6-5-7-9-22/h5-13,18-20,30H,14-17H2,1-4H3,(H,35,38)/b27-19+/t30-/m0/s1.

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

(2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 598.73 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methylpiperidin-1-yl)furan-2-yl]methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126274952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).