N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

C26H32FN5O3S — CID 142566451

About N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide

N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 142566451) has the molecular formula C26H32FN5O3S and a molecular weight of 513.64 g/mol. Its IUPAC name is N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• PubChem CID: 142566451
• Molecular Formula: C26H32FN5O3S
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.22
• IUPAC Name: N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• SMILES: CC(C)(COc1cnccc1CNC1=C(C(=S)Nc2cccc(F)c2)C(=O)NCC1)N1CCOCC1
• InChI: InChI=1S/C26H32FN5O3S/c1-26(2,32-10-12-34-13-11-32)17-35-22-16-28-8-6-18(22)15-30-21-7-9-29-24(33)23(21)25(36)31-20-5-3-4-19(27)14-20/h3-6,8,14,16,30H,7,9-13,15,17H2,1-2H3,(H,29,33)(H,31,36)
• InChIKey: LAIAIPKHKDOTQO-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 87.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The IUPAC name of N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 142566451) is N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

What is the SMILES notation for N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The canonical SMILES for N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is CC(C)(COc1cnccc1CNC1=C(C(=S)Nc2cccc(F)c2)C(=O)NCC1)N1CCOCC1.

What is the InChIKey of N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The InChIKey is LAIAIPKHKDOTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN5O3S/c1-26(2,32-10-12-34-13-11-32)17-35-22-16-28-8-6-18(22)15-30-21-7-9-29-24(33)23(21)25(36)31-20-5-3-4-19(27)14-20/h3-6,8,14,16,30H,7,9-13,15,17H2,1-2H3,(H,29,33)(H,31,36).

What are the key properties of N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 513.64 g/mol, XLogP of 3.01, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-4-[[3-(2-methyl-2-morpholin-4-ylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 142566451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).