2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide

C26H24N4O3S — CID 175919827

About 2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide

2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide (PubChem CID 175919827) has the molecular formula C26H24N4O3S and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide.

Molecular Properties

• Compound Name: 2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide
• PubChem CID: 175919827
• Molecular Formula: C26H24N4O3S
• Molecular Weight: 472.57 g/mol
• Exact Mass: 472.16
• IUPAC Name: 2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide
• SMILES: CCCCNc1cccc(-c2ccccc2)c1C(=O)Nc1nc(-c2ccccc2)c([N+](=O)[O-])s1
• InChI: InChI=1S/C26H24N4O3S/c1-2-3-17-27-21-16-10-15-20(18-11-6-4-7-12-18)22(21)24(31)29-26-28-23(25(34-26)30(32)33)19-13-8-5-9-14-19/h4-16,27H,2-3,17H2,1H3,(H,28,29,31)
• InChIKey: XRGPTMDGNGGUIM-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 97.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.57
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide?

The IUPAC name of 2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide (CID 175919827) is 2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide.

What is the SMILES notation for 2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide?

The canonical SMILES for 2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide is CCCCNc1cccc(-c2ccccc2)c1C(=O)Nc1nc(-c2ccccc2)c([N+](=O)[O-])s1.

What is the InChIKey of 2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide?

The InChIKey is XRGPTMDGNGGUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3S/c1-2-3-17-27-21-16-10-15-20(18-11-6-4-7-12-18)22(21)24(31)29-26-28-23(25(34-26)30(32)33)19-13-8-5-9-14-19/h4-16,27H,2-3,17H2,1H3,(H,28,29,31).

What are the key properties of 2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide?

2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide has a molecular weight of 472.57 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(butylamino)-N-(5-nitro-4-phenyl-1,3-thiazol-2-yl)-6-phenylbenzamide is sourced from PubChem (CID 175919827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).