1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone

C21H29FN2OS — CID 143337526

IUPAC1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCCN(C)C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
InChIInChI=1S/C21H29FN2OS/c1-3-23(2)12-10-16-14-24(13-11-19(16)26)20(21(25)15-8-9-15)17-6-4-5-7-18(17)22/h4-7,10,15,19-20,26H,3,8-9,11-14H2,1-2H3/b16-10-
InChIKeyFWBVKUCHPGXOOD-YBEGLDIGSA-N
MW376.54 g/mol
LogP3.73
Rot. Bonds7

About 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone

1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone (PubChem CID 143337526) has the molecular formula C21H29FN2OS and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone
PubChem CID143337526
Molecular FormulaC21H29FN2OS
Molecular Weight376.54 g/mol
Exact Mass376.20
IUPAC Name1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone
SMILESCCN(C)C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S
InChIInChI=1S/C21H29FN2OS/c1-3-23(2)12-10-16-14-24(13-11-19(16)26)20(21(25)15-8-9-15)17-6-4-5-7-18(17)22/h4-7,10,15,19-20,26H,3,8-9,11-14H2,1-2H3/b16-10-
InChIKeyFWBVKUCHPGXOOD-YBEGLDIGSA-N
XLogP3.73
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone?
The IUPAC name of 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone (CID 143337526) is 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone?
The canonical SMILES for 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone is CCN(C)C/C=C1/CN(C(C(=O)C2CC2)c2ccccc2F)CCC1S.
What is the InChIKey of 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone?
The InChIKey is FWBVKUCHPGXOOD-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H29FN2OS/c1-3-23(2)12-10-16-14-24(13-11-19(16)26)20(21(25)15-8-9-15)17-6-4-5-7-18(17)22/h4-7,10,15,19-20,26H,3,8-9,11-14H2,1-2H3/b16-10-.
What are the key properties of 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone?
1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone has a molecular weight of 376.54 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(3Z)-3-[2-[ethyl(methyl)amino]ethylidene]-4-sulfanylpiperidin-1-yl]-2-(2-fluorophenyl)ethanone is sourced from PubChem (CID 143337526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).