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

C26H29N7O3S — CID 3467798

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

2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 3467798) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]-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-[2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3467798
• Molecular Formula: C26H29N7O3S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.21
• IUPAC Name: 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
• SMILES: COc1cccc(CCNC(=O)c2csc(C3CCN(C(=O)c4nnc5cc(C)nn5c4C)CC3)n2)c1
• InChI: InChI=1S/C26H29N7O3S/c1-16-13-22-29-30-23(17(2)33(22)31-16)26(35)32-11-8-19(9-12-32)25-28-21(15-37-25)24(34)27-10-7-18-5-4-6-20(14-18)36-3/h4-6,13-15,19H,7-12H2,1-3H3,(H,27,34)
• InChIKey: RTXOWJJRYAGAFR-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 114.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
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-[2-(3-methoxyphenyl)ethyl]-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-[2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide (CID 3467798) is 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]-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-[2-(3-methoxyphenyl)ethyl]-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-[2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is COc1cccc(CCNC(=O)c2csc(C3CCN(C(=O)c4nnc5cc(C)nn5c4C)CC3)n2)c1.

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

The InChIKey is RTXOWJJRYAGAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-16-13-22-29-30-23(17(2)33(22)31-16)26(35)32-11-8-19(9-12-32)25-28-21(15-37-25)24(34)27-10-7-18-5-4-6-20(14-18)36-3/h4-6,13-15,19H,7-12H2,1-3H3,(H,27,34).

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

2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 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-[2-(3-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3467798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).