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

C25H25N9O2S — CID 3610085

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

N-(1H-benzimidazol-2-ylmethyl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3610085) has the molecular formula C25H25N9O2S and a molecular weight of 515.60 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3610085
• Molecular Formula: C25H25N9O2S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.19
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)NCc5nc6ccccc6[nH]5)cs4)CC3)c(C)n2n1
• InChI: InChI=1S/C25H25N9O2S/c1-14-11-21-30-31-22(15(2)34(21)32-14)25(36)33-9-7-16(8-10-33)24-29-19(13-37-24)23(35)26-12-20-27-17-5-3-4-6-18(17)28-20/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,26,35)(H,27,28)
• InChIKey: ATCCXUDBDKUVPN-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 134.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3610085) is N-(1H-benzimidazol-2-ylmethyl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)NCc5nc6ccccc6[nH]5)cs4)CC3)c(C)n2n1.

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

The InChIKey is ATCCXUDBDKUVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2S/c1-14-11-21-30-31-22(15(2)34(21)32-14)25(36)33-9-7-16(8-10-33)24-29-19(13-37-24)23(35)26-12-20-27-17-5-3-4-6-18(17)28-20/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,26,35)(H,27,28).

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

N-(1H-benzimidazol-2-ylmethyl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3610085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).