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

C24H28F2N4O4S — CID 142566501

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

N-(3,4-difluoro-2-methoxyphenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (PubChem CID 142566501) has the molecular formula C24H28F2N4O4S and a molecular weight of 506.58 g/mol. Its IUPAC name is N-(3,4-difluoro-2-methoxyphenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide.

Molecular Properties

• Compound Name: N-(3,4-difluoro-2-methoxyphenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• PubChem CID: 142566501
• Molecular Formula: C24H28F2N4O4S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-(3,4-difluoro-2-methoxyphenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide
• SMILES: COc1c(NC(=S)C2=C(NCc3ccncc3OCC(C)(C)OC)CCNC2=O)ccc(F)c1F
• InChI: InChI=1S/C24H28F2N4O4S/c1-24(2,33-4)13-34-18-12-27-9-7-14(18)11-29-16-8-10-28-22(31)19(16)23(35)30-17-6-5-15(25)20(26)21(17)32-3/h5-7,9,12,29H,8,10-11,13H2,1-4H3,(H,28,31)(H,30,35)
• InChIKey: HCMKSAXONIAPSZ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 93.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	3.48
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-(3,4-difluoro-2-methoxyphenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The IUPAC name of N-(3,4-difluoro-2-methoxyphenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide (CID 142566501) is N-(3,4-difluoro-2-methoxyphenyl)-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-(3,4-difluoro-2-methoxyphenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide?

The canonical SMILES for N-(3,4-difluoro-2-methoxyphenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is COc1c(NC(=S)C2=C(NCc3ccncc3OCC(C)(C)OC)CCNC2=O)ccc(F)c1F.

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

The InChIKey is HCMKSAXONIAPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O4S/c1-24(2,33-4)13-34-18-12-27-9-7-14(18)11-29-16-8-10-28-22(31)19(16)23(35)30-17-6-5-15(25)20(26)21(17)32-3/h5-7,9,12,29H,8,10-11,13H2,1-4H3,(H,28,31)(H,30,35).

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

N-(3,4-difluoro-2-methoxyphenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide has a molecular weight of 506.58 g/mol, XLogP of 3.48, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluoro-2-methoxyphenyl)-4-[[3-(2-methoxy-2-methylpropoxy)-4-pyridinyl]methylamino]-6-oxo-2,3-dihydro-1H-pyridine-5-carbothioamide is sourced from PubChem (CID 142566501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).