2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid

C14H18N2O3S — CID 79614868

IUPAC2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
SMILESCSc1ncccc1C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C14H18N2O3S/c1-20-13-11(3-2-6-15-13)14(19)16-7-4-10(5-8-16)9-12(17)18/h2-3,6,10H,4-5,7-9H2,1H3,(H,17,18)
InChIKeyKFKVPLSLCMFSNV-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.13
Rot. Bonds4

About 2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid

2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 79614868) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
PubChem CID79614868
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid
SMILESCSc1ncccc1C(=O)N1CCC(CC(=O)O)CC1
InChIInChI=1S/C14H18N2O3S/c1-20-13-11(3-2-6-15-13)14(19)16-7-4-10(5-8-16)9-12(17)18/h2-3,6,10H,4-5,7-9H2,1H3,(H,17,18)
InChIKeyKFKVPLSLCMFSNV-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-fluoropyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 114037536
2-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 113227915
[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 118767416
1-(4-ethylpiperazin-1-yl)-3-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]propan-1-one
CID 29152168
methyl 2-[1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264233
2-[1-(pyridine-2-carbonyl)piperidin-4-yl]acetic acid
CID 79614951
2-[1-(2-methylsulfanylpyridine-3-carbonyl)-3-oxopiperazin-2-yl]acetic acid
CID 62034402
(2-methylsulfanyl-3-pyridinyl)-[(3R)-3-methylsulfonylpyrrolidin-1-yl]methanone
CID 97414904
[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 90650827
(4-cyclobutyl-1,4-diazepan-1-yl)-(2-methylsulfanyl-3-pyridinyl)methanone
CID 131703062
[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 86286766
2-[1-(2-hydroxy-3-methylbenzoyl)piperidin-4-yl]acetic acid
CID 79614738

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid (CID 79614868) is 2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid is CSc1ncccc1C(=O)N1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is KFKVPLSLCMFSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-20-13-11(3-2-6-15-13)14(19)16-7-4-10(5-8-16)9-12(17)18/h2-3,6,10H,4-5,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid?
2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 294.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfanylpyridine-3-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 79614868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).