1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid

C17H19N3O3S — CID 86811616

IUPAC1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid
SMILESCOc1cccc(Sc2ccc(N3CCCC(C(=O)O)C3)nn2)c1
InChIInChI=1S/C17H19N3O3S/c1-23-13-5-2-6-14(10-13)24-16-8-7-15(18-19-16)20-9-3-4-12(11-20)17(21)22/h2,5-8,10,12H,3-4,9,11H2,1H3,(H,21,22)
InChIKeyVEIHPGHMYHDOBU-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.94
Rot. Bonds5

About 1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid

1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid (PubChem CID 86811616) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid
PubChem CID86811616
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid
SMILESCOc1cccc(Sc2ccc(N3CCCC(C(=O)O)C3)nn2)c1
InChIInChI=1S/C17H19N3O3S/c1-23-13-5-2-6-14(10-13)24-16-8-7-15(18-19-16)20-9-3-4-12(11-20)17(21)22/h2,5-8,10,12H,3-4,9,11H2,1H3,(H,21,22)
InChIKeyVEIHPGHMYHDOBU-UHFFFAOYSA-N
XLogP2.94
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 46295719
ethyl 4-[[(3S)-1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carbonyl]amino]piperidine-1-carboxylate
CID 92866970
1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 50768626
(3S)-1-[6-(3-methoxyanilino)-2-methylpyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975943
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
(3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 92866952
1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 46507687
[1-[6-(furan-2-yl)pyridazin-3-yl]piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 121071483
1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidine-3-carboxylic acid
CID 56771463
(3R)-1-(1-methyl-6-oxopyridazin-3-yl)piperidine-3-carboxylic acid
CID 92669109
1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid
CID 45031091
1-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 90514645

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid (CID 86811616) is 1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid is COc1cccc(Sc2ccc(N3CCCC(C(=O)O)C3)nn2)c1.
What is the InChIKey of 1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid?
The InChIKey is VEIHPGHMYHDOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-23-13-5-2-6-14(10-13)24-16-8-7-15(18-19-16)20-9-3-4-12(11-20)17(21)22/h2,5-8,10,12H,3-4,9,11H2,1H3,(H,21,22).
What are the key properties of 1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid?
1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 86811616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).