3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid

C14H18N2O3S — CID 63134016

IUPAC3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)CSc2ccncc2)C1
InChIInChI=1S/C14H18N2O3S/c1-14(13(18)19)5-2-8-16(10-14)12(17)9-20-11-3-6-15-7-4-11/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19)
InChIKeyPCUPMEKGWANIMM-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.89
Rot. Bonds4

About 3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid

3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid (PubChem CID 63134016) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid
PubChem CID63134016
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)CSc2ccncc2)C1
InChIInChI=1S/C14H18N2O3S/c1-14(13(18)19)5-2-8-16(10-14)12(17)9-20-11-3-6-15-7-4-11/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19)
InChIKeyPCUPMEKGWANIMM-UHFFFAOYSA-N
XLogP1.89
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133499
(3R)-N-benzyl-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
CID 93071245
3-methyl-1-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136006
3-methyl-1-(1-pyridin-4-ylethyl)piperidine-3-carboxylic acid
CID 65068572
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
ethyl (3S)-3-(3-phenylpropyl)-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylate
CID 42517147
1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid
CID 63134117
3-methyl-1-(2-pyrazol-1-ylacetyl)piperidine-3-carboxylic acid
CID 55165297
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 70761712
1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone
CID 107406374
3-methyl-1-(2-pyridin-4-ylethyl)piperidine-3-carboxylic acid
CID 63136416
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid (CID 63134016) is 3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)CSc2ccncc2)C1.
What is the InChIKey of 3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid?
The InChIKey is PCUPMEKGWANIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-14(13(18)19)5-2-8-16(10-14)12(17)9-20-11-3-6-15-7-4-11/h3-4,6-7H,2,5,8-10H2,1H3,(H,18,19).
What are the key properties of 3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid?
3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63134016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).