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

C23H29BrN4O3S — CID 154629452

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

N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-ethyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide (PubChem CID 154629452) has the molecular formula C23H29BrN4O3S and a molecular weight of 521.48 g/mol. Its IUPAC name is N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-ethyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-ethyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide
• PubChem CID: 154629452
• Molecular Formula: C23H29BrN4O3S
• Molecular Weight: 521.48 g/mol
• Exact Mass: 520.11
• IUPAC Name: N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-ethyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide
• SMILES: CCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(=O)(CC)=NC(=O)C3CCC3)c2)nc1C
• InChI: InChI=1S/C23H29BrN4O3S/c1-5-28(4)15-25-21-14-20(24)23(26-16(21)3)31-18-11-8-12-19(13-18)32(30,6-2)27-22(29)17-9-7-10-17/h8,11-15,17H,5-7,9-10H2,1-4H3/b25-15+
• InChIKey: PFDVQFPSKXZLLV-MFKUBSTISA-N
• XLogP: 5.73
• TPSA: 84.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	5.73
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]-ethyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide?

The IUPAC name of N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-ethyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide (CID 154629452) is N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-ethyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide.

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

The canonical SMILES for N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-ethyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide is CCN(C)/C=N/c1cc(Br)c(Oc2cccc(S(=O)(CC)=NC(=O)C3CCC3)c2)nc1C.

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

The InChIKey is PFDVQFPSKXZLLV-MFKUBSTISA-N. The full InChI is InChI=1S/C23H29BrN4O3S/c1-5-28(4)15-25-21-14-20(24)23(26-16(21)3)31-18-11-8-12-19(13-18)32(30,6-2)27-22(29)17-9-7-10-17/h8,11-15,17H,5-7,9-10H2,1-4H3/b25-15+.

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

N-[[3-[[3-bromo-5-[[ethyl(methyl)amino]methylideneamino]-6-methyl-2-pyridinyl]oxy]phenyl]-ethyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide has a molecular weight of 521.48 g/mol, XLogP of 5.73, 8 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]-ethyl-oxo-λ6-sulfanylidene]cyclobutanecarboxamide is sourced from PubChem (CID 154629452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).