N-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide

C20H19ClN4O3S — CID 42173880

IUPACN-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
SMILESO=C(CCCSc1ccc(NC(=O)c2ccco2)nn1)NCc1ccccc1Cl
InChIInChI=1S/C20H19ClN4O3S/c21-15-6-2-1-5-14(15)13-22-18(26)8-4-12-29-19-10-9-17(24-25-19)23-20(27)16-7-3-11-28-16/h1-3,5-7,9-11H,4,8,12-13H2,(H,22,26)(H,23,24,27)
InChIKeyHIWICQXGFRLJFJ-UHFFFAOYSA-N
MW430.92 g/mol
LogP4.16
Rot. Bonds9

About N-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide

N-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide (PubChem CID 42173880) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is N-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
PubChem CID42173880
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.92 g/mol
Exact Mass430.09
IUPAC NameN-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
SMILESO=C(CCCSc1ccc(NC(=O)c2ccco2)nn1)NCc1ccccc1Cl
InChIInChI=1S/C20H19ClN4O3S/c21-15-6-2-1-5-14(15)13-22-18(26)8-4-12-29-19-10-9-17(24-25-19)23-20(27)16-7-3-11-28-16/h1-3,5-7,9-11H,4,8,12-13H2,(H,22,26)(H,23,24,27)
InChIKeyHIWICQXGFRLJFJ-UHFFFAOYSA-N
XLogP4.16
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US9687479, 49 1-benzyl-3-(5-[(5-chlorothiophen-2-yl)methyl]amino-1-[(furan-2-yl)carbonyl]-1H-pyrazol-3-yl)-1,2-dihydropyridin-2-one
CID 133081139
3-fluoro-N-(6-((2-((furan-2-ylmethyl)amino)-2-oxoethyl)thio)pyridazin-3-yl)benzamide
CID 42138405
2-fluoro-N-(6-((2-((furan-2-ylmethyl)amino)-2-oxoethyl)thio)pyridazin-3-yl)benzamide
CID 42139079
N-(6-((2-fluorobenzyl)thio)pyridazin-3-yl)furan-2-carboxamide
CID 42139265
N-(6-((4-fluorobenzyl)thio)pyridazin-3-yl)furan-2-carboxamide
CID 42139267
N-(6-((2-oxo-2-((2-(trifluoromethyl)phenyl)amino)ethyl)thio)pyridazin-3-yl)furan-2-carboxamide
CID 42139285
N-(6-((2-oxo-2-((3-(trifluoromethyl)phenyl)amino)ethyl)thio)pyridazin-3-yl)furan-2-carboxamide
CID 42139289
N-(6-((2-((4-fluorophenyl)amino)-2-oxoethyl)thio)pyridazin-3-yl)furan-2-carboxamide
CID 42139314
N-(6-((2-((4-fluorobenzyl)amino)-2-oxoethyl)thio)pyridazin-3-yl)furan-2-carboxamide
CID 42139322
N-(6-((2-((2,4-difluorophenyl)amino)-2-oxoethyl)thio)pyridazin-3-yl)furan-2-carboxamide
CID 42139373
N-(6-((3-(trifluoromethyl)benzyl)thio)pyridazin-3-yl)furan-2-carboxamide
CID 42139382
N-(6-((2-((3-fluoro-4-methylphenyl)amino)-2-oxoethyl)thio)pyridazin-3-yl)furan-2-carboxamide
CID 42139385

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The IUPAC name of N-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide (CID 42173880) is N-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide.
What is the SMILES notation for N-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The canonical SMILES for N-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide is O=C(CCCSc1ccc(NC(=O)c2ccco2)nn1)NCc1ccccc1Cl.
What is the InChIKey of N-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The InChIKey is HIWICQXGFRLJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c21-15-6-2-1-5-14(15)13-22-18(26)8-4-12-29-19-10-9-17(24-25-19)23-20(27)16-7-3-11-28-16/h1-3,5-7,9-11H,4,8,12-13H2,(H,22,26)(H,23,24,27).
What are the key properties of N-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
N-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide has a molecular weight of 430.92 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2-chlorophenyl)methylamino]-4-oxobutyl]sulfanylpyridazin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 42173880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).