2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone

C21H24FNO2S2 — CID 71800950

IUPAC2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(SCC2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H24FNO2S2/c1-25-18-4-8-20(9-5-18)26-14-16-10-12-23(13-11-16)21(24)15-27-19-6-2-17(22)3-7-19/h2-9,16H,10-15H2,1H3
InChIKeyBGYRTTVJPQIHDY-UHFFFAOYSA-N
MW405.56 g/mol
LogP4.96
Rot. Bonds7

About 2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone (PubChem CID 71800950) has the molecular formula C21H24FNO2S2 and a molecular weight of 405.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
PubChem CID71800950
Molecular FormulaC21H24FNO2S2
Molecular Weight405.56 g/mol
Exact Mass405.12
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
SMILESCOc1ccc(SCC2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H24FNO2S2/c1-25-18-4-8-20(9-5-18)26-14-16-10-12-23(13-11-16)21(24)15-27-19-6-2-17(22)3-7-19/h2-9,16H,10-15H2,1H3
InChIKeyBGYRTTVJPQIHDY-UHFFFAOYSA-N
XLogP4.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluorophenoxy)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800933
2-ethoxy-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone
CID 71800916
2-(4-fluorophenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 54878308
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 134049356
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 79029321
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-methoxyphenyl)sulfanylethanone
CID 119639176
[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 71800952
2-(4-fluorophenyl)sulfanyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 22054661
(E)-3-(3,4-dimethoxyphenyl)-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]prop-2-en-1-one
CID 71800928
2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957510
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methoxyphenyl)sulfanylethanone
CID 43393323
2-(4-fluorophenyl)sulfanyl-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 55717949

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone (CID 71800950) is 2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone is COc1ccc(SCC2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone?
The InChIKey is BGYRTTVJPQIHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2S2/c1-25-18-4-8-20(9-5-18)26-14-16-10-12-23(13-11-16)21(24)15-27-19-6-2-17(22)3-7-19/h2-9,16H,10-15H2,1H3.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone has a molecular weight of 405.56 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71800950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).