2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one

C20H22FN5OS — CID 126930936

IUPAC2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
SMILESO=c1ccc(N2CCCCC2CNc2nccs2)nn1Cc1cccc(F)c1
InChIInChI=1S/C20H22FN5OS/c21-16-5-3-4-15(12-16)14-26-19(27)8-7-18(24-26)25-10-2-1-6-17(25)13-23-20-22-9-11-28-20/h3-5,7-9,11-12,17H,1-2,6,10,13-14H2,(H,22,23)
InChIKeyPUSSQFFEVWKROU-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.36
Rot. Bonds6

About 2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one

2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one (PubChem CID 126930936) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
PubChem CID126930936
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
SMILESO=c1ccc(N2CCCCC2CNc2nccs2)nn1Cc1cccc(F)c1
InChIInChI=1S/C20H22FN5OS/c21-16-5-3-4-15(12-16)14-26-19(27)8-7-18(24-26)25-10-2-1-6-17(25)13-23-20-22-9-11-28-20/h3-5,7-9,11-12,17H,1-2,6,10,13-14H2,(H,22,23)
InChIKeyPUSSQFFEVWKROU-UHFFFAOYSA-N
XLogP3.36
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-fluorophenyl)methyl]-6-[2-[[(5-methylpyrazin-2-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126930955
2-[(3-fluorophenyl)methyl]-6-[2-[(oxan-4-ylamino)methyl]piperidin-1-yl]pyridazin-3-one
CID 126930953
N-[[1-[1-[(3-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperidin-2-yl]methyl]cyclobutanecarboxamide
CID 126930897
2-[(3-fluorophenyl)methyl]-6-[2-[[(2-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126930970
2-[(3-fluorophenyl)methyl]-6-[2-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]pyrimidin-5-yl]pyridazin-3-one
CID 159697521
2-[2-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]ethyl]-7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-one
CID 126938403
6-[2-[[(2-cyclopropylpyrazolo[1,5-a]pyrazin-4-yl)amino]methyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 126931232
6-[2-[[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]methyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 126931111
2-[(4S)-1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 91638917
2-[1-[(3-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 91822758
6-[2-[[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]methyl]piperidin-1-yl]-2-(2-hydroxycyclohexyl)pyridazin-3-one
CID 126931566
2-(2-hydroxycyclopentyl)-6-[2-[[(1-methyl-6-oxopyrimidin-4-yl)amino]methyl]piperidin-1-yl]pyridazin-3-one
CID 126931459

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one (CID 126930936) is 2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one is O=c1ccc(N2CCCCC2CNc2nccs2)nn1Cc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one?
The InChIKey is PUSSQFFEVWKROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c21-16-5-3-4-15(12-16)14-26-19(27)8-7-18(24-26)25-10-2-1-6-17(25)13-23-20-22-9-11-28-20/h3-5,7-9,11-12,17H,1-2,6,10,13-14H2,(H,22,23).
What are the key properties of 2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one?
2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one has a molecular weight of 399.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-6-[2-[(1,3-thiazol-2-ylamino)methyl]piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 126930936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).