1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide

C20H25FN4O2S — CID 50768462

IUPAC1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(c2ccc(Sc3cccc(F)c3)nn2)CC1
InChIInChI=1S/C20H25FN4O2S/c1-27-13-3-10-22-20(26)15-8-11-25(12-9-15)18-6-7-19(24-23-18)28-17-5-2-4-16(21)14-17/h2,4-7,14-15H,3,8-13H2,1H3,(H,22,26)
InChIKeyTVNSURITRJEBBO-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.14
Rot. Bonds8

About 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide

1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide (PubChem CID 50768462) has the molecular formula C20H25FN4O2S and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
PubChem CID50768462
Molecular FormulaC20H25FN4O2S
Molecular Weight404.51 g/mol
Exact Mass404.17
IUPAC Name1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
SMILESCOCCCNC(=O)C1CCN(c2ccc(Sc3cccc(F)c3)nn2)CC1
InChIInChI=1S/C20H25FN4O2S/c1-27-13-3-10-22-20(26)15-8-11-25(12-9-15)18-6-7-19(24-23-18)28-17-5-2-4-16(21)14-17/h2,4-7,14-15H,3,8-13H2,1H3,(H,22,26)
InChIKeyTVNSURITRJEBBO-UHFFFAOYSA-N
XLogP3.14
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 50768489
N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50743627
1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 50768626
1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 50845633
1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]-N-(3-methoxypropyl)piperidine-3-carboxamide
CID 53071163
N-[(4-methylphenyl)methyl]-1-(6-phenylsulfanylpyridazin-3-yl)piperidine-4-carboxamide
CID 50768566
N-(3-ethoxypropyl)-1-[6-(4-fluorophenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 51691180
1-[6-[2-(2,6-difluoroanilino)-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826301
N-(3-methoxypropyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 651470
1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 50768721
N-(3-methoxypropyl)-1-[6-(3-methylphenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53062063
1-[6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]sulfanylpyridazin-3-yl]-N-propylpiperidine-4-carboxamide
CID 50826388

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The IUPAC name of 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide (CID 50768462) is 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide is COCCCNC(=O)C1CCN(c2ccc(Sc3cccc(F)c3)nn2)CC1.
What is the InChIKey of 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
The InChIKey is TVNSURITRJEBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O2S/c1-27-13-3-10-22-20(26)15-8-11-25(12-9-15)18-6-7-19(24-23-18)28-17-5-2-4-16(21)14-17/h2,4-7,14-15H,3,8-13H2,1H3,(H,22,26).
What are the key properties of 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide?
1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide has a molecular weight of 404.51 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide is sourced from PubChem (CID 50768462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).