2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone

C20H24N2OS2 — CID 71800682

IUPAC2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCC(CSc2ccccn2)CC1
InChIInChI=1S/C20H24N2OS2/c23-20(16-24-14-17-6-2-1-3-7-17)22-12-9-18(10-13-22)15-25-19-8-4-5-11-21-19/h1-8,11,18H,9-10,12-16H2
InChIKeyVOQALEGFHLWFLH-UHFFFAOYSA-N
MW372.56 g/mol
LogP4.35
Rot. Bonds7

About 2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone

2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone (PubChem CID 71800682) has the molecular formula C20H24N2OS2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone
PubChem CID71800682
Molecular FormulaC20H24N2OS2
Molecular Weight372.56 g/mol
Exact Mass372.13
IUPAC Name2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCC(CSc2ccccn2)CC1
InChIInChI=1S/C20H24N2OS2/c23-20(16-24-14-17-6-2-1-3-7-17)22-12-9-18(10-13-22)15-25-19-8-4-5-11-21-19/h1-8,11,18H,9-10,12-16H2
InChIKeyVOQALEGFHLWFLH-UHFFFAOYSA-N
XLogP4.35
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-pyridin-2-ylsulfanylethanone
CID 78760913
[(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone
CID 97042338
(1-methylsulfonylpiperidin-4-yl)-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone
CID 71800707
N-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylsulfanylmethyl)piperidine-1-carboxamide
CID 71800731
2-[[1-(2-benzylsulfanylacetyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
CID 126852418
2-benzylsulfanyl-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124892125
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone;dihydrochloride
CID 119544074
1-[4-(hydroxymethyl)piperidin-1-yl]-2-(2-phenylethylsulfanyl)ethanone
CID 60956543
N-pyridin-2-yl-1-[2-(pyridin-3-ylmethylsulfanyl)acetyl]piperidine-4-carboxamide
CID 55808540
2-benzylsulfanyl-1-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)ethanone
CID 121190905
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
CID 119518141
2-benzylsulfanyl-1-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99877292

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone (CID 71800682) is 2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CCC(CSc2ccccn2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone?
The InChIKey is VOQALEGFHLWFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS2/c23-20(16-24-14-17-6-2-1-3-7-17)22-12-9-18(10-13-22)15-25-19-8-4-5-11-21-19/h1-8,11,18H,9-10,12-16H2.
What are the key properties of 2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone?
2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone has a molecular weight of 372.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 71800682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).