1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone

C13H18N2OS — CID 42892883

IUPAC1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
SMILESCC1CCCN(C(=O)CSc2ccncc2)C1
InChIInChI=1S/C13H18N2OS/c1-11-3-2-8-15(9-11)13(16)10-17-12-4-6-14-7-5-12/h4-7,11H,2-3,8-10H2,1H3
InChIKeyQPVXZTPBJINRNN-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.43
Rot. Bonds3

About 1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone

1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone (PubChem CID 42892883) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
PubChem CID42892883
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
SMILESCC1CCCN(C(=O)CSc2ccncc2)C1
InChIInChI=1S/C13H18N2OS/c1-11-3-2-8-15(9-11)13(16)10-17-12-4-6-14-7-5-12/h4-7,11H,2-3,8-10H2,1H3
InChIKeyQPVXZTPBJINRNN-UHFFFAOYSA-N
XLogP2.43
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-phenylpiperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 95207742
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1155017
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 70761712
1-(3-anilinopiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 75384358
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 129367706
2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 92646215
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082
3-(4-methylphenyl)sulfanyl-1-(3-methylpiperidin-1-yl)propan-1-one
CID 17187440
[(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide
CID 125161073
1-(3-methylpiperidin-1-yl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 46518643
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone (CID 42892883) is 1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone is CC1CCCN(C(=O)CSc2ccncc2)C1.
What is the InChIKey of 1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone?
The InChIKey is QPVXZTPBJINRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-11-3-2-8-15(9-11)13(16)10-17-12-4-6-14-7-5-12/h4-7,11H,2-3,8-10H2,1H3.
What are the key properties of 1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone?
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone has a molecular weight of 250.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 42892883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).