methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate

C25H25N7O4S — CID 3557172

About methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate

methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate (PubChem CID 3557172) has the molecular formula C25H25N7O4S and a molecular weight of 519.59 g/mol. Its IUPAC name is methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
• PubChem CID: 3557172
• Molecular Formula: C25H25N7O4S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.17
• IUPAC Name: methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate
• SMILES: COC(=O)c1cccc(NC(=O)c2csc(C3CCN(C(=O)c4nnc5cc(C)nn5c4C)CC3)n2)c1
• InChI: InChI=1S/C25H25N7O4S/c1-14-11-20-28-29-21(15(2)32(20)30-14)24(34)31-9-7-16(8-10-31)23-27-19(13-37-23)22(33)26-18-6-4-5-17(12-18)25(35)36-3/h4-6,11-13,16H,7-10H2,1-3H3,(H,26,33)
• InChIKey: FJNHKSXTJRSRKV-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 131.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?

The IUPAC name of methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate (CID 3557172) is methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?

The canonical SMILES for methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2csc(C3CCN(C(=O)c4nnc5cc(C)nn5c4C)CC3)n2)c1.

What is the InChIKey of methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?

The InChIKey is FJNHKSXTJRSRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4S/c1-14-11-20-28-29-21(15(2)32(20)30-14)24(34)31-9-7-16(8-10-31)23-27-19(13-37-23)22(33)26-18-6-4-5-17(12-18)25(35)36-3/h4-6,11-13,16H,7-10H2,1-3H3,(H,26,33).

What are the key properties of methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate?

methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate has a molecular weight of 519.59 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]benzoate is sourced from PubChem (CID 3557172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).