3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one

C19H19FN4O3S2 — CID 20923086

IUPAC3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCCN(Cc4ccc(F)cc4)C3)s2)n[nH]1
InChIInChI=1S/C19H19FN4O3S2/c20-15-4-2-14(3-5-15)12-23-10-1-11-24(13-23)29(26,27)19-9-7-17(28-19)16-6-8-18(25)22-21-16/h2-9H,1,10-13H2,(H,22,25)
InChIKeyQGKWWYHILKTKBJ-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.49
Rot. Bonds5

About 3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one

3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one (PubChem CID 20923086) has the molecular formula C19H19FN4O3S2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one
PubChem CID20923086
Molecular FormulaC19H19FN4O3S2
Molecular Weight434.52 g/mol
Exact Mass434.09
IUPAC Name3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2ccc(S(=O)(=O)N3CCCN(Cc4ccc(F)cc4)C3)s2)n[nH]1
InChIInChI=1S/C19H19FN4O3S2/c20-15-4-2-14(3-5-15)12-23-10-1-11-24(13-23)29(26,27)19-9-7-17(28-19)16-6-8-18(25)22-21-16/h2-9H,1,10-13H2,(H,22,25)
InChIKeyQGKWWYHILKTKBJ-UHFFFAOYSA-N
XLogP2.49
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-({1-[(2-Fluorophenyl)methyl]piperidin-4-YL}methyl)-5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamide
CID 20939843
N~2~-Benzyl-N~2~-[2-(dimethylamino)ethyl]-5-(6-oxo-1,6-dihydro-3-pyridazinyl)-2-thiophenesulfonamide
CID 20939787
N-({1-[(4-Methylphenyl)methyl]piperidin-4-YL}methyl)-5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamide
CID 20939815
N-({1-[(3-Fluorophenyl)methyl]piperidin-4-YL}methyl)-5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamide
CID 20939852
5-ethyl-N-{3-[3-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]propyl}thiophene-2-sulfonamide
CID 25881960
N-benzyl-5-(6-oxo-1,6-dihydropyridazin-3-yl)thiophene-2-sulfonamide
CID 45106660
N-({1-[(4-Fluorophenyl)methyl]piperidin-4-YL}methyl)-5-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamide
CID 20939839
6-[5-({4-[(1,2,3,4-Tetrahydroisoquinolin-2-YL)methyl]piperidin-1-YL}sulfonyl)thiophen-2-YL]-2,3-dihydropyridazin-3-one
CID 20939850
6-[5-({4-[3-(Trifluoromethyl)phenyl]piperazin-1-YL}sulfonyl)thiophen-2-YL]-2,3-dihydropyridazin-3-one
CID 20923049
N-[(4-fluorophenyl)methyl]-5-(6-oxo-1H-pyridazin-3-yl)thiophene-2-sulfonamide
CID 20923055
6-[5-({4-[Bis(4-fluorophenyl)methyl]piperazin-1-YL}sulfonyl)thiophen-2-YL]-2,3-dihydropyridazin-3-one
CID 20970034
N-[(4-Fluorophenyl)methyl]-4-(6-oxo-1,6-dihydropyridazin-3-YL)thiophene-2-sulfonamide
CID 53134927

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one (CID 20923086) is 3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one is O=c1ccc(-c2ccc(S(=O)(=O)N3CCCN(Cc4ccc(F)cc4)C3)s2)n[nH]1.
What is the InChIKey of 3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one?
The InChIKey is QGKWWYHILKTKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3S2/c20-15-4-2-14(3-5-15)12-23-10-1-11-24(13-23)29(26,27)19-9-7-17(28-19)16-6-8-18(25)22-21-16/h2-9H,1,10-13H2,(H,22,25).
What are the key properties of 3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one?
3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one has a molecular weight of 434.52 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-[(4-fluorophenyl)methyl]-1,3-diazinan-1-yl]sulfonyl]thiophen-2-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 20923086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).