N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide

C26H32N4OS — CID 144977557

About N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide

N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 144977557) has the molecular formula C26H32N4OS and a molecular weight of 448.64 g/mol. Its IUPAC name is N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide
• PubChem CID: 144977557
• Molecular Formula: C26H32N4OS
• Molecular Weight: 448.64 g/mol
• Exact Mass: 448.23
• IUPAC Name: N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide
• SMILES: CCc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2/C(N)=N/N)s1
• InChI: InChI=1S/C26H32N4OS/c1-4-19-9-10-22(32-19)20-15-21(29-25(31)23(20)24(27)30-28)18-7-5-16(6-8-18)17-11-13-26(2,3)14-12-17/h5-10,15,17H,4,11-14,28H2,1-3H3,(H2,27,30)(H,29,31)
• InChIKey: IZLZZRKRGIAJOB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 97.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.64
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide?

The IUPAC name of N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide (CID 144977557) is N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide.

What is the SMILES notation for N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide?

The canonical SMILES for N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide is CCc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2/C(N)=N/N)s1.

What is the InChIKey of N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide?

The InChIKey is IZLZZRKRGIAJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4OS/c1-4-19-9-10-22(32-19)20-15-21(29-25(31)23(20)24(27)30-28)18-7-5-16(6-8-18)17-11-13-26(2,3)14-12-17/h5-10,15,17H,4,11-14,28H2,1-3H3,(H2,27,30)(H,29,31).

What are the key properties of N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide?

N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 448.64 g/mol, XLogP of 5.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-amino-6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(5-ethylthiophen-2-yl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 144977557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).