1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone

C16H24N2O3S2 — CID 90590131

IUPAC1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)CSc2ccncc2)CC1
InChIInChI=1S/C16H24N2O3S2/c1-13(2)12-23(20,21)15-5-9-18(10-6-15)16(19)11-22-14-3-7-17-8-4-14/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3
InChIKeyPHPDZGPVECAPPG-UHFFFAOYSA-N
MW356.51 g/mol
LogP2.24
Rot. Bonds6

About 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone

1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone (PubChem CID 90590131) has the molecular formula C16H24N2O3S2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
PubChem CID90590131
Molecular FormulaC16H24N2O3S2
Molecular Weight356.51 g/mol
Exact Mass356.12
IUPAC Name1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
SMILESCC(C)CS(=O)(=O)C1CCN(C(=O)CSc2ccncc2)CC1
InChIInChI=1S/C16H24N2O3S2/c1-13(2)12-23(20,21)15-5-9-18(10-6-15)16(19)11-22-14-3-7-17-8-4-14/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3
InChIKeyPHPDZGPVECAPPG-UHFFFAOYSA-N
XLogP2.24
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 66261905
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 90589965
[(3R)-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidin-3-yl]methanesulfonamide
CID 125161073
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 129367706
1-(3-methylpiperidin-1-yl)-2-pyridin-4-ylsulfanylethanone
CID 42892883
1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 90590148
1-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 90589994
1-[4-(4-hydroxybenzoyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 78840834
(2-methoxy-3-pyridinyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590146
(E)-1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 90589981
(3,4-dichlorophenyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590179
2-pyridin-4-ylsulfanyl-1-(4-pyrimidin-4-yloxypiperidin-1-yl)ethanone
CID 121162112

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The IUPAC name of 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone (CID 90590131) is 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone.
What is the SMILES notation for 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The canonical SMILES for 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone is CC(C)CS(=O)(=O)C1CCN(C(=O)CSc2ccncc2)CC1.
What is the InChIKey of 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
The InChIKey is PHPDZGPVECAPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S2/c1-13(2)12-23(20,21)15-5-9-18(10-6-15)16(19)11-22-14-3-7-17-8-4-14/h3-4,7-8,13,15H,5-6,9-12H2,1-2H3.
What are the key properties of 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone?
1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone has a molecular weight of 356.51 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone is sourced from PubChem (CID 90590131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).