N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide

C25H27FN4O3S — CID 50743627

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3ccc(Sc4cccc(F)c4)nn3)CC2)cc1OC
InChIInChI=1S/C25H27FN4O3S/c1-32-21-7-6-17(14-22(21)33-2)16-27-25(31)18-10-12-30(13-11-18)23-8-9-24(29-28-23)34-20-5-3-4-19(26)15-20/h3-9,14-15,18H,10-13,16H2,1-2H3,(H,27,31)
InChIKeyJCULKDXGEGJYKT-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.32
Rot. Bonds8

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

N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide (PubChem CID 50743627) has the molecular formula C25H27FN4O3S and a molecular weight of 482.58 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide
PubChem CID50743627
Molecular FormulaC25H27FN4O3S
Molecular Weight482.58 g/mol
Exact Mass482.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide
SMILESCOc1ccc(CNC(=O)C2CCN(c3ccc(Sc4cccc(F)c4)nn3)CC2)cc1OC
InChIInChI=1S/C25H27FN4O3S/c1-32-21-7-6-17(14-22(21)33-2)16-27-25(31)18-10-12-30(13-11-18)23-8-9-24(29-28-23)34-20-5-3-4-19(26)15-20/h3-9,14-15,18H,10-13,16H2,1-2H3,(H,27,31)
InChIKeyJCULKDXGEGJYKT-UHFFFAOYSA-N
XLogP4.32
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 50768462
1-[6-(3-fluorophenyl)sulfanylpyrimidin-4-yl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 50845633
N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxamide
CID 53070681
N-[(4-methylphenyl)methyl]-1-(6-phenylsulfanylpyridazin-3-yl)piperidine-4-carboxamide
CID 50768566
1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 50768626
1-(6-benzylsulfanylpyridazin-3-yl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 50768357
N-[(4-fluorophenyl)methyl]-1-[6-(2-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30363214
N-[(3,4-dimethoxyphenyl)methyl]-1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 28550794
N-benzyl-1-[6-(3-fluorophenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025374
N-[(3,4-dimethoxyphenyl)methyl]-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 109111768
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55669756
N-[(2-methoxyphenyl)methyl]-1-(6-methylpyridazin-3-yl)piperidine-4-carboxamide
CID 121118870

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide (CID 50743627) is N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2CCN(c3ccc(Sc4cccc(F)c4)nn3)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide?
The InChIKey is JCULKDXGEGJYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3S/c1-32-21-7-6-17(14-22(21)33-2)16-27-25(31)18-10-12-30(13-11-18)23-8-9-24(29-28-23)34-20-5-3-4-19(26)15-20/h3-9,14-15,18H,10-13,16H2,1-2H3,(H,27,31).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide has a molecular weight of 482.58 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-[6-(3-fluorophenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 50743627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).