2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide

C24H21ClN6O4S — CID 4997997

About 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide

2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 4997997) has the molecular formula C24H21ClN6O4S and a molecular weight of 524.99 g/mol. Its IUPAC name is 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 4997997
• Molecular Formula: C24H21ClN6O4S
• Molecular Weight: 524.99 g/mol
• Exact Mass: 524.10
• IUPAC Name: 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(Nc1n[nH]c2ccc([N+](=O)[O-])cc12)c1csc(C2CCN(C(=O)Cc3ccccc3Cl)CC2)n1
• InChI: InChI=1S/C24H21ClN6O4S/c25-18-4-2-1-3-15(18)11-21(32)30-9-7-14(8-10-30)24-26-20(13-36-24)23(33)27-22-17-12-16(31(34)35)5-6-19(17)28-29-22/h1-6,12-14H,7-11H2,(H2,27,28,29,33)
• InChIKey: WKSHWRKCYKGDDJ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 134.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.99
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide (CID 4997997) is 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1n[nH]c2ccc([N+](=O)[O-])cc12)c1csc(C2CCN(C(=O)Cc3ccccc3Cl)CC2)n1.

What is the InChIKey of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is WKSHWRKCYKGDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O4S/c25-18-4-2-1-3-15(18)11-21(32)30-9-7-14(8-10-30)24-26-20(13-36-24)23(33)27-22-17-12-16(31(34)35)5-6-19(17)28-29-22/h1-6,12-14H,7-11H2,(H2,27,28,29,33).

What are the key properties of 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide?

2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 524.99 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(5-nitro-1H-indazol-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4997997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).