2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide

C26H25N7O5S — CID 3831169

About 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide

2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide (PubChem CID 3831169) has the molecular formula C26H25N7O5S and a molecular weight of 547.60 g/mol. Its IUPAC name is 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide.

Molecular Properties

• Compound Name: 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide
• PubChem CID: 3831169
• Molecular Formula: C26H25N7O5S
• Molecular Weight: 547.60 g/mol
• Exact Mass: 547.16
• IUPAC Name: 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide
• SMILES: COc1cc(C(=O)N2CCC(c3nc(C(=O)NN(C)c4ncccc4[N+](=O)[O-])cs3)CC2)nc2ccccc12
• InChI: InChI=1S/C26H25N7O5S/c1-31(23-21(33(36)37)8-5-11-27-23)30-24(34)20-15-39-25(29-20)16-9-12-32(13-10-16)26(35)19-14-22(38-2)17-6-3-4-7-18(17)28-19/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,30,34)
• InChIKey: UPJDXSRBUZBQFT-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 143.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.60
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide?

The IUPAC name of 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide (CID 3831169) is 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide.

What is the SMILES notation for 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide?

The canonical SMILES for 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide is COc1cc(C(=O)N2CCC(c3nc(C(=O)NN(C)c4ncccc4[N+](=O)[O-])cs3)CC2)nc2ccccc12.

What is the InChIKey of 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide?

The InChIKey is UPJDXSRBUZBQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N7O5S/c1-31(23-21(33(36)37)8-5-11-27-23)30-24(34)20-15-39-25(29-20)16-9-12-32(13-10-16)26(35)19-14-22(38-2)17-6-3-4-7-18(17)28-19/h3-8,11,14-16H,9-10,12-13H2,1-2H3,(H,30,34).

What are the key properties of 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide?

2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide has a molecular weight of 547.60 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-methoxyquinoline-2-carbonyl)piperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 3831169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).