4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide

C₂₀H₁₅N₇O₄S — CID 108800998

About 4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide

4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide (PubChem CID 108800998) has the molecular formula C₂₀H₁₅N₇O₄S and a molecular weight of 449.45 g/mol. Its IUPAC name is 4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide
• PubChem CID: 108800998
• Molecular Formula: C₂₀H₁₅N₇O₄S
• Molecular Weight: 449.45 g/mol
• Exact Mass: 449.09
• IUPAC Name: 4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide
• SMILES: CC1(C(=O)Nc2nc3scc(-c4ccc([N+](=O)[O-])cc4)n3n2)CC(=O)N=C2C=CC=CN21
• InChI: InChI=1S/C20H15N7O4S/c1-20(10-16(28)21-15-4-2-3-9-25(15)20)17(29)22-18-23-19-26(24-18)14(11-32-19)12-5-7-13(8-6-12)27(30)31/h2-9,11H,10H2,1H3,(H,22,24,29)
• InChIKey: ZAOIKRWCLZFGNT-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 135.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.45
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide?

The IUPAC name of 4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide (CID 108800998) is 4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide.

What is the SMILES notation for 4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide?

The canonical SMILES for 4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide is CC1(C(=O)Nc2nc3scc(-c4ccc([N+](=O)[O-])cc4)n3n2)CC(=O)N=C2C=CC=CN21.

What is the InChIKey of 4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide?

The InChIKey is ZAOIKRWCLZFGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O4S/c1-20(10-16(28)21-15-4-2-3-9-25(15)20)17(29)22-18-23-19-26(24-18)14(11-32-19)12-5-7-13(8-6-12)27(30)31/h2-9,11H,10H2,1H3,(H,22,24,29).

What are the key properties of 4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide?

4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[6-(4-nitrophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide is sourced from PubChem (CID 108800998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108800998 — identifiers, structure, computed properties (public domain)

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