N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide

C26H29N9O3S — CID 3604243

About N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide

N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide (PubChem CID 3604243) has the molecular formula C26H29N9O3S and a molecular weight of 547.65 g/mol. Its IUPAC name is N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide.

Molecular Properties

• Compound Name: N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
• PubChem CID: 3604243
• Molecular Formula: C26H29N9O3S
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.21
• IUPAC Name: N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide
• SMILES: Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)NNC(=O)c5ccc(N(C)C)cc5)cs4)CC3)c(C)n2n1
• InChI: InChI=1S/C26H29N9O3S/c1-15-13-21-28-29-22(16(2)35(21)32-15)26(38)34-11-9-18(10-12-34)25-27-20(14-39-25)24(37)31-30-23(36)17-5-7-19(8-6-17)33(3)4/h5-8,13-14,18H,9-12H2,1-4H3,(H,30,36)(H,31,37)
• InChIKey: ZCJYIIYIAUTZBJ-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 137.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide?

The IUPAC name of N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide (CID 3604243) is N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide.

What is the SMILES notation for N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide?

The canonical SMILES for N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide is Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)NNC(=O)c5ccc(N(C)C)cc5)cs4)CC3)c(C)n2n1.

What is the InChIKey of N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide?

The InChIKey is ZCJYIIYIAUTZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O3S/c1-15-13-21-28-29-22(16(2)35(21)32-15)26(38)34-11-9-18(10-12-34)25-27-20(14-39-25)24(37)31-30-23(36)17-5-7-19(8-6-17)33(3)4/h5-8,13-14,18H,9-12H2,1-4H3,(H,30,36)(H,31,37).

What are the key properties of N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide?

N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide has a molecular weight of 547.65 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-(dimethylamino)benzoyl]-2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 3604243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).