1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one

C20H24FNO2S — CID 174383220

IUPAC1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one
SMILESCCCC(=O)C1CCN(C(C(=O)C2CC2)c2ccccc2F)C(=S)C1
InChIInChI=1S/C20H24FNO2S/c1-2-5-17(23)14-10-11-22(18(25)12-14)19(20(24)13-8-9-13)15-6-3-4-7-16(15)21/h3-4,6-7,13-14,19H,2,5,8-12H2,1H3
InChIKeyNDFHWIIQYFRMPU-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.25
Rot. Bonds7

About 1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one

1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one (PubChem CID 174383220) has the molecular formula C20H24FNO2S and a molecular weight of 361.48 g/mol. Its IUPAC name is 1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one
PubChem CID174383220
Molecular FormulaC20H24FNO2S
Molecular Weight361.48 g/mol
Exact Mass361.15
IUPAC Name1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one
SMILESCCCC(=O)C1CCN(C(C(=O)C2CC2)c2ccccc2F)C(=S)C1
InChIInChI=1S/C20H24FNO2S/c1-2-5-17(23)14-10-11-22(18(25)12-14)19(20(24)13-8-9-13)15-6-3-4-7-16(15)21/h3-4,6-7,13-14,19H,2,5,8-12H2,1H3
InChIKeyNDFHWIIQYFRMPU-UHFFFAOYSA-N
XLogP4.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetyl-3-ethylidene-2-sulfanylidenepiperidin-1-yl)-1-cyclopropyl-2-(2-fluorophenyl)ethanone
CID 174393684
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] hexanethioate
CID 18703857
S-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-4-yl] octadecanethioate
CID 18703840
1-cyclopropyl-2-(2-fluorophenyl)-2-[4-(sulfanylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 18703832
[5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] propanoate
CID 15289930
1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-N-methyl-2-methylidene-4-(4-methylphenyl)sulfonylsulfanylpiperidine-3-carboxamide
CID 23000872
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-hydroxypiperidin-3-ylidene]acetic acid
CID 54400228
ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride
CID 87661970
(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362
1-cyclopropyl-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(2-fluorophenyl)ethanone;nitric acid
CID 52916027
1-cyclopropyl-2-[2-(ethoxymethoxy)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-(2-fluorophenyl)ethanone
CID 150859352

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one?
The IUPAC name of 1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one (CID 174383220) is 1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one.
What is the SMILES notation for 1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one?
The canonical SMILES for 1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one is CCCC(=O)C1CCN(C(C(=O)C2CC2)c2ccccc2F)C(=S)C1.
What is the InChIKey of 1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one?
The InChIKey is NDFHWIIQYFRMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO2S/c1-2-5-17(23)14-10-11-22(18(25)12-14)19(20(24)13-8-9-13)15-6-3-4-7-16(15)21/h3-4,6-7,13-14,19H,2,5,8-12H2,1H3.
What are the key properties of 1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one?
1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one has a molecular weight of 361.48 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-2-sulfanylidenepiperidin-4-yl]butan-1-one is sourced from PubChem (CID 174383220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).