N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

C23H26BrClN4O3S — CID 164775103

About N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 164775103) has the molecular formula C23H26BrClN4O3S and a molecular weight of 553.91 g/mol. Its IUPAC name is N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

• Compound Name: N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• PubChem CID: 164775103
• Molecular Formula: C23H26BrClN4O3S
• Molecular Weight: 553.91 g/mol
• Exact Mass: 552.06
• IUPAC Name: N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• SMILES: COC(C)(C)COc1cnccc1CNC1=C(C(=S)Nc2cccc(Cl)c2Br)C(=O)NCC1
• InChI: InChI=1S/C23H26BrClN4O3S/c1-23(2,31-3)13-32-18-12-26-9-7-14(18)11-28-16-8-10-27-21(30)19(16)22(33)29-17-6-4-5-15(25)20(17)24/h4-7,9,12,28H,8,10-11,13H2,1-3H3,(H,27,30)(H,29,33)
• InChIKey: GGOLDIJTKHALHW-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 84.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.91
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The IUPAC name of N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 164775103) is N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

What is the SMILES notation for N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The canonical SMILES for N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is COC(C)(C)COc1cnccc1CNC1=C(C(=S)Nc2cccc(Cl)c2Br)C(=O)NCC1.

What is the InChIKey of N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The InChIKey is GGOLDIJTKHALHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClN4O3S/c1-23(2,31-3)13-32-18-12-26-9-7-14(18)11-28-16-8-10-27-21(30)19(16)22(33)29-17-6-4-5-15(25)20(17)24/h4-7,9,12,28H,8,10-11,13H2,1-3H3,(H,27,30)(H,29,33).

What are the key properties of N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 553.91 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-3-chlorophenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 164775103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).