1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid

C17H19N3O2S — CID 45031091

IUPAC1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(Sc2ccc(N3CCC(C(=O)O)CC3)nn2)cc1
InChIInChI=1S/C17H19N3O2S/c1-12-2-4-14(5-3-12)23-16-7-6-15(18-19-16)20-10-8-13(9-11-20)17(21)22/h2-7,13H,8-11H2,1H3,(H,21,22)
InChIKeyISIXTUDDUXTKGE-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.24
Rot. Bonds4

About 1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid

1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid (PubChem CID 45031091) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid
PubChem CID45031091
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid
SMILESCc1ccc(Sc2ccc(N3CCC(C(=O)O)CC3)nn2)cc1
InChIInChI=1S/C17H19N3O2S/c1-12-2-4-14(5-3-12)23-16-7-6-15(18-19-16)20-10-8-13(9-11-20)17(21)22/h2-7,13H,8-11H2,1H3,(H,21,22)
InChIKeyISIXTUDDUXTKGE-UHFFFAOYSA-N
XLogP3.24
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-methylphenyl)methyl]-1-(6-phenylsulfanylpyridazin-3-yl)piperidine-4-carboxamide
CID 50768566
N-(3-chloro-4-fluorophenyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxamide
CID 50743000
(3S)-N-cyclopentyl-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 92866952
1-[1-(4-methylphenyl)-6-oxopyridazin-3-yl]piperidine-4-carboxylic acid
CID 53214226
ethyl 4-[1-[6-(4-propan-2-ylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 50768355
N-(3-methylbutyl)-1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxamide
CID 46295707
1-[6-(4-chlorophenyl)sulfanylpyridazin-3-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 50768489
1-[6-(4-bromophenyl)sulfanylpyridazin-3-yl]-N-(2-pyrrolidin-1-ylethyl)piperidine-4-carboxamide
CID 50768721
1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 46507687
1-[6-(3-methoxyphenyl)sulfanylpyridazin-3-yl]piperidine-3-carboxylic acid
CID 86811616
1-(6-methylpyridazin-3-yl)-N-propan-2-ylpiperidine-4-carboxamide
CID 121118746
1-(5-chloro-2-pyridinyl)piperidine-4-carboxylic acid
CID 16787048

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid (CID 45031091) is 1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid is Cc1ccc(Sc2ccc(N3CCC(C(=O)O)CC3)nn2)cc1.
What is the InChIKey of 1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid?
The InChIKey is ISIXTUDDUXTKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12-2-4-14(5-3-12)23-16-7-6-15(18-19-16)20-10-8-13(9-11-20)17(21)22/h2-7,13H,8-11H2,1H3,(H,21,22).
What are the key properties of 1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid?
1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid has a molecular weight of 329.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-methylphenyl)sulfanylpyridazin-3-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 45031091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).