2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide

C28H31N7O3S — CID 4684482

About 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide

2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 4684482) has the molecular formula C28H31N7O3S and a molecular weight of 545.67 g/mol. Its IUPAC name is 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 4684482
• Molecular Formula: C28H31N7O3S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.22
• IUPAC Name: 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide
• SMILES: CCN(C(=O)c1csc(C2CCN(C(=O)c3nnc4cc(C)nn4c3C)CC2)n1)C(C)C(=O)c1ccccc1
• InChI: InChI=1S/C28H31N7O3S/c1-5-34(19(4)25(36)20-9-7-6-8-10-20)27(37)22-16-39-26(29-22)21-11-13-33(14-12-21)28(38)24-18(3)35-23(30-31-24)15-17(2)32-35/h6-10,15-16,19,21H,5,11-14H2,1-4H3
• InChIKey: WYLFRZNOQBXMMN-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 113.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide (CID 4684482) is 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide is CCN(C(=O)c1csc(C2CCN(C(=O)c3nnc4cc(C)nn4c3C)CC2)n1)C(C)C(=O)c1ccccc1.

What is the InChIKey of 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is WYLFRZNOQBXMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3S/c1-5-34(19(4)25(36)20-9-7-6-8-10-20)27(37)22-16-39-26(29-22)21-11-13-33(14-12-21)28(38)24-18(3)35-23(30-31-24)15-17(2)32-35/h6-10,15-16,19,21H,5,11-14H2,1-4H3.

What are the key properties of 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide?

2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 545.67 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-ethyl-N-(1-oxo-1-phenylpropan-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4684482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).