1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone

C19H24FNO2S — CID 58000414

IUPAC1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
SMILESCOC/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
InChIInChI=1S/C19H24FNO2S/c1-23-11-9-14-12-21(10-8-17(14)24)18(19(22)13-6-7-13)15-4-2-3-5-16(15)20/h2-5,9,13,17-18,24H,6-8,10-12H2,1H3/b14-9+
InChIKeyYKACCEXZNANUSF-NTEUORMPSA-N
MW349.47 g/mol
LogP3.42
Rot. Bonds6

About 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone

1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone (PubChem CID 58000414) has the molecular formula C19H24FNO2S and a molecular weight of 349.47 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
PubChem CID58000414
Molecular FormulaC19H24FNO2S
Molecular Weight349.47 g/mol
Exact Mass349.15
IUPAC Name1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
SMILESCOC/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
InChIInChI=1S/C19H24FNO2S/c1-23-11-9-14-12-21(10-8-17(14)24)18(19(22)13-6-7-13)15-4-2-3-5-16(15)20/h2-5,9,13,17-18,24H,6-8,10-12H2,1H3/b14-9+
InChIKeyYKACCEXZNANUSF-NTEUORMPSA-N
XLogP3.42
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoic acid;hydrochloride
CID 87662362
ethyl (3Z)-3-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]propanoate;hydrochloride
CID 87661970
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
CID 89125671
2-[4-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoic acid
CID 173130497
2-[4-[(2E)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoic acid
CID 87662372
methyl 3-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-2-oxopiperazin-1-yl]propanoate;dihydrochloride
CID 87663350
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-[4-[(4-methyl-1,3-dioxetan-2-yl)methyl]piperazin-1-yl]ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
CID 89125675
ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate
CID 91275518
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3Z)-3-[[1-(2-methoxyethyl)pyrazol-3-yl]methylidene]-4-sulfanylpiperidin-1-yl]ethanone;hydrochloride
CID 87567244
2-[4-[(E)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetic acid
CID 58000395
4-[[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-methylamino]butanoic acid;dihydrochloride
CID 87664019
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid
CID 78422592

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone (CID 58000414) is 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone is COC/C=C1\CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.
What is the InChIKey of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone?
The InChIKey is YKACCEXZNANUSF-NTEUORMPSA-N. The full InChI is InChI=1S/C19H24FNO2S/c1-23-11-9-14-12-21(10-8-17(14)24)18(19(22)13-6-7-13)15-4-2-3-5-16(15)20/h2-5,9,13,17-18,24H,6-8,10-12H2,1H3/b14-9+.
What are the key properties of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone?
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone has a molecular weight of 349.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone is sourced from PubChem (CID 58000414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).