N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide

C22H29BrN4O3S — CID 146546063

About N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide

N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide (PubChem CID 146546063) has the molecular formula C22H29BrN4O3S and a molecular weight of 509.47 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]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide
• PubChem CID: 146546063
• Molecular Formula: C22H29BrN4O3S
• Molecular Weight: 509.47 g/mol
• Exact Mass: 508.11
• IUPAC Name: N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide
• SMILES: CCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NC(=O)C(C)(C)C)c2)nc1C
• InChI: InChI=1S/C22H29BrN4O3S/c1-8-27(6)14-24-19-13-18(23)20(25-15(19)2)30-16-10-9-11-17(12-16)31(7,29)26-21(28)22(3,4)5/h9-14H,8H2,1-7H3/b24-14+
• InChIKey: LQBJDONPMPAYGN-ZVHZXABRSA-N
• XLogP: 5.59
• TPSA: 84.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.47
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-2,2-dimethylpropanamide?

The IUPAC name of N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide (CID 146546063) is N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide.

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]-2,2-dimethylpropanamide?

The canonical SMILES for N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide is CCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(C)(=O)=NC(=O)C(C)(C)C)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]-2,2-dimethylpropanamide?

The InChIKey is LQBJDONPMPAYGN-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H29BrN4O3S/c1-8-27(6)14-24-19-13-18(23)20(25-15(19)2)30-16-10-9-11-17(12-16)31(7,29)26-21(28)22(3,4)5/h9-14H,8H2,1-7H3/b24-14+.

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]-2,2-dimethylpropanamide?

N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-methyl-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide has a molecular weight of 509.47 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 146546063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).