1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid

C19H22N2O2S — CID 4271286

IUPAC1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
SMILESCSc1ccc(C(c2ccccn2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C19H22N2O2S/c1-24-16-9-7-14(8-10-16)18(17-6-2-3-11-20-17)21-12-4-5-15(13-21)19(22)23/h2-3,6-11,15,18H,4-5,12-13H2,1H3,(H,22,23)
InChIKeyNBJQLWHRESTIJV-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.69
Rot. Bonds5

About 1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid

1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 4271286) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
PubChem CID4271286
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
SMILESCSc1ccc(C(c2ccccn2)N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C19H22N2O2S/c1-24-16-9-7-14(8-10-16)18(17-6-2-3-11-20-17)21-12-4-5-15(13-21)19(22)23/h2-3,6-11,15,18H,4-5,12-13H2,1H3,(H,22,23)
InChIKeyNBJQLWHRESTIJV-UHFFFAOYSA-N
XLogP3.69
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-propan-2-ylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4595447
1-[(4-bromophenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4266233
1-[(3-methyl-2-pyridinyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3494421
1-[pyridin-2-yl(pyridin-3-yl)methyl]piperidine-3-carboxylic acid
CID 5201610
1-[(4-methylsulfanylphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 3663021
1-[(5-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 4299177
1-[(3-methoxy-4-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3887365
1-[(5-bromothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 3915873
1-[(4-methylsulfanylphenyl)-(4-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 3465094
1-[(2,3-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-3-carboxylic acid
CID 4654889
1-[(4-fluorophenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-3-carboxylic acid
CID 4010829
1-[phenyl(pyridin-4-yl)methyl]piperidine-3-carboxylic acid
CID 3536798

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid (CID 4271286) is 1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid is CSc1ccc(C(c2ccccn2)N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is NBJQLWHRESTIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-24-16-9-7-14(8-10-16)18(17-6-2-3-11-20-17)21-12-4-5-15(13-21)19(22)23/h2-3,6-11,15,18H,4-5,12-13H2,1H3,(H,22,23).
What are the key properties of 1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid?
1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid has a molecular weight of 342.46 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4271286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).