2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide

C22H23ClN6O5S2 — CID 3873770

About 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide

2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide (PubChem CID 3873770) has the molecular formula C22H23ClN6O5S2 and a molecular weight of 551.05 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide.

Molecular Properties

• Compound Name: 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide
• PubChem CID: 3873770
• Molecular Formula: C22H23ClN6O5S2
• Molecular Weight: 551.05 g/mol
• Exact Mass: 550.09
• IUPAC Name: 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide
• SMILES: Cc1ccc(S(=O)(=O)N2CCC(c3nc(C(=O)NN(C)c4ncccc4[N+](=O)[O-])cs3)CC2)cc1Cl
• InChI: InChI=1S/C22H23ClN6O5S2/c1-14-5-6-16(12-17(14)23)36(33,34)28-10-7-15(8-11-28)22-25-18(13-35-22)21(30)26-27(2)20-19(29(31)32)4-3-9-24-20/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,26,30)
• InChIKey: CCHHQYIZPJDLPG-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 138.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.05
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide?

The IUPAC name of 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide (CID 3873770) is 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide.

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

The canonical SMILES for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide is Cc1ccc(S(=O)(=O)N2CCC(c3nc(C(=O)NN(C)c4ncccc4[N+](=O)[O-])cs3)CC2)cc1Cl.

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

The InChIKey is CCHHQYIZPJDLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O5S2/c1-14-5-6-16(12-17(14)23)36(33,34)28-10-7-15(8-11-28)22-25-18(13-35-22)21(30)26-27(2)20-19(29(31)32)4-3-9-24-20/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,26,30).

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

2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide has a molecular weight of 551.05 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-4-yl]-N'-methyl-N'-(3-nitro-2-pyridinyl)-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 3873770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).