N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide

C22H20N6O4S — CID 112816807

About N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide (PubChem CID 112816807) has the molecular formula C22H20N6O4S and a molecular weight of 464.51 g/mol. Its IUPAC name is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide
• PubChem CID: 112816807
• Molecular Formula: C22H20N6O4S
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.13
• IUPAC Name: N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide
• SMILES: CC(=O)NCCCc1ccc(-c2csc(NC(=O)c3n[nH]c4ccc([N+](=O)[O-])cc34)n2)cc1
• InChI: InChI=1S/C22H20N6O4S/c1-13(29)23-10-2-3-14-4-6-15(7-5-14)19-12-33-22(24-19)25-21(30)20-17-11-16(28(31)32)8-9-18(17)26-27-20/h4-9,11-12H,2-3,10H2,1H3,(H,23,29)(H,26,27)(H,24,25,30)
• InChIKey: QRIXURLETHAQPS-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 142.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide?

The IUPAC name of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide (CID 112816807) is N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide.

What is the SMILES notation for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide?

The canonical SMILES for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide is CC(=O)NCCCc1ccc(-c2csc(NC(=O)c3n[nH]c4ccc([N+](=O)[O-])cc34)n2)cc1.

What is the InChIKey of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide?

The InChIKey is QRIXURLETHAQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O4S/c1-13(29)23-10-2-3-14-4-6-15(7-5-14)19-12-33-22(24-19)25-21(30)20-17-11-16(28(31)32)8-9-18(17)26-27-20/h4-9,11-12H,2-3,10H2,1H3,(H,23,29)(H,26,27)(H,24,25,30).

What are the key properties of N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide?

N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide has a molecular weight of 464.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-5-nitro-1H-indazole-3-carboxamide is sourced from PubChem (CID 112816807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).