N-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide

C19H19N5O3S — CID 42173865

IUPACN-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
SMILESO=C(CCCSc1ccc(NC(=O)c2ccco2)nn1)NCc1ccncc1
InChIInChI=1S/C19H19N5O3S/c25-17(21-13-14-7-9-20-10-8-14)4-2-12-28-18-6-5-16(23-24-18)22-19(26)15-3-1-11-27-15/h1,3,5-11H,2,4,12-13H2,(H,21,25)(H,22,23,26)
InChIKeyJFZWWWWKYBXVNM-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.91
Rot. Bonds9

About N-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide

N-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide (PubChem CID 42173865) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
PubChem CID42173865
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC NameN-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide
SMILESO=C(CCCSc1ccc(NC(=O)c2ccco2)nn1)NCc1ccncc1
InChIInChI=1S/C19H19N5O3S/c25-17(21-13-14-7-9-20-10-8-14)4-2-12-28-18-6-5-16(23-24-18)22-19(26)15-3-1-11-27-15/h1,3,5-11H,2,4,12-13H2,(H,21,25)(H,22,23,26)
InChIKeyJFZWWWWKYBXVNM-UHFFFAOYSA-N
XLogP2.91
TPSA110.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Furan-2-carboxylic acid ethyl-(5-pyridin-3-yl-[1,3,4]thiadiazol-2-yl)-amide
CID 24792448
N-(furan-2-ylmethyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1081414
N-(furan-2-ylmethyl)-2-[[4-(2-methylpropyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1291211
N-(furan-2-ylmethyl)-2-[(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 5310192
N-(furan-2-ylmethyl)-2-((3-(pyridin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)acetamide
CID 5310234
N-[1-[(5-methyl-2-pyridinyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24687957
N-{4,5-dimethyl-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]thien-2-yl}-2-furamide
CID 1187950
Furan-2-carboxylic acid propyl-(5-pyridin-4-yl-[1,3,4]thiadiazol-2-yl)-amide
CID 1466181
N-(furan-2-ylmethyl)-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 5310111
N-[1-[(4-methyl-2-pyridinyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 16573428
N-(4-methyl-2-pyridinyl)-5-(phenylsulfanylmethyl)furan-2-carboxamide
CID 37668883
3-fluoro-N-(6-((2-((furan-2-ylmethyl)amino)-2-oxoethyl)thio)pyridazin-3-yl)benzamide
CID 42138405

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The IUPAC name of N-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide (CID 42173865) is N-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide.
What is the SMILES notation for N-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The canonical SMILES for N-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide is O=C(CCCSc1ccc(NC(=O)c2ccco2)nn1)NCc1ccncc1.
What is the InChIKey of N-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
The InChIKey is JFZWWWWKYBXVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c25-17(21-13-14-7-9-20-10-8-14)4-2-12-28-18-6-5-16(23-24-18)22-19(26)15-3-1-11-27-15/h1,3,5-11H,2,4,12-13H2,(H,21,25)(H,22,23,26).
What are the key properties of N-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide?
N-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-oxo-4-(pyridin-4-ylmethylamino)butyl]sulfanylpyridazin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 42173865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).