4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid

C12H15ClN2O2S — CID 122424400

IUPAC4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CSc2cccnc2Cl)CC1
InChIInChI=1S/C12H15ClN2O2S/c13-11-10(2-1-5-14-11)18-8-9-3-6-15(7-4-9)12(16)17/h1-2,5,9H,3-4,6-8H2,(H,16,17)
InChIKeyDKRIDYRBFILLJJ-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.22
Rot. Bonds3

About 4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid

4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid (PubChem CID 122424400) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid
PubChem CID122424400
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CSc2cccnc2Cl)CC1
InChIInChI=1S/C12H15ClN2O2S/c13-11-10(2-1-5-14-11)18-8-9-3-6-15(7-4-9)12(16)17/h1-2,5,9H,3-4,6-8H2,(H,16,17)
InChIKeyDKRIDYRBFILLJJ-UHFFFAOYSA-N
XLogP3.22
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(1H-imidazol-2-ylsulfanylmethyl)piperidine-1-carboxylic acid
CID 91439730
1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]ethanone
CID 175662189
2-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 113227915
(2-chloro-3-pyridinyl)-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 97169687
cyclobutyl-[4-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672481
[4-(phenylsulfanylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 84514656
1-[4-(2-chloro-3-pyridinyl)piperidin-1-yl]ethanone
CID 126758698
1-[4-[(2-chloro-3-pyridinyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110102478
2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone
CID 71800682
N-cyclopentyl-4-(phenylsulfanylmethyl)piperidine-1-carboxamide
CID 110672492
4-(propan-2-ylsulfanylmethyl)piperidine-1-carboxylic acid
CID 66803087
(3R)-N-[(3-methyl-2-pyridinyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 95934138

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid (CID 122424400) is 4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CSc2cccnc2Cl)CC1.
What is the InChIKey of 4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid?
The InChIKey is DKRIDYRBFILLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c13-11-10(2-1-5-14-11)18-8-9-3-6-15(7-4-9)12(16)17/h1-2,5,9H,3-4,6-8H2,(H,16,17).
What are the key properties of 4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid?
4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid has a molecular weight of 286.78 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-3-pyridinyl)sulfanylmethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122424400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).