N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C17H17F3N4O3S — CID 141373233

About N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 141373233) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 141373233
• Molecular Formula: C17H17F3N4O3S
• Molecular Weight: 414.41 g/mol
• Exact Mass: 414.10
• IUPAC Name: N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(C(F)(F)F)c(C(=O)Nc2ccc([N+](=O)[O-])c(C3CCCCC3)n2)s1
• InChI: InChI=1S/C17H17F3N4O3S/c1-9-21-15(17(18,19)20)14(28-9)16(25)23-12-8-7-11(24(26)27)13(22-12)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,22,23,25)
• InChIKey: WGUKPQLZASGGLQ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.41
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 141373233) is N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Cc1nc(C(F)(F)F)c(C(=O)Nc2ccc([N+](=O)[O-])c(C3CCCCC3)n2)s1.

What is the InChIKey of N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is WGUKPQLZASGGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-9-21-15(17(18,19)20)14(28-9)16(25)23-12-8-7-11(24(26)27)13(22-12)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,22,23,25).

What are the key properties of N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 414.41 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-cyclohexyl-5-nitro-2-pyridinyl)-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 141373233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).