N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide

C24H31BrN4O4S — CID 146546147

About N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide

N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide (PubChem CID 146546147) has the molecular formula C24H31BrN4O4S and a molecular weight of 551.51 g/mol. Its IUPAC name is N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide.

Molecular Properties

• Compound Name: N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide
• PubChem CID: 146546147
• Molecular Formula: C24H31BrN4O4S
• Molecular Weight: 551.51 g/mol
• Exact Mass: 550.12
• IUPAC Name: N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide
• SMILES: CCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NC(=O)CC3CCOCC3)c2)nc1C
• InChI: InChI=1S/C24H31BrN4O4S/c1-5-29(3)16-26-22-15-21(25)24(27-17(22)2)33-19-7-6-8-20(14-19)34(4,31)28-23(30)13-18-9-11-32-12-10-18/h6-8,14-16,18H,5,9-13H2,1-4H3/b26-16+
• InChIKey: VWTOGUHYLHHAKT-WGOQTCKBSA-N
• XLogP: 5.36
• TPSA: 93.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.51
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide?

The IUPAC name of N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide (CID 146546147) is N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide.

What is the SMILES notation for N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide?

The canonical SMILES for N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide is CCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NC(=O)CC3CCOCC3)c2)nc1C.

What is the InChIKey of N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide?

The InChIKey is VWTOGUHYLHHAKT-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H31BrN4O4S/c1-5-29(3)16-26-22-15-21(25)24(27-17(22)2)33-19-7-6-8-20(14-19)34(4,31)28-23(30)13-18-9-11-32-12-10-18/h6-8,14-16,18H,5,9-13H2,1-4H3/b26-16+.

What are the key properties of N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide?

N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide has a molecular weight of 551.51 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 146546147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).