1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone

C21H26FNO3S — CID 89125671

IUPAC1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
SMILESCC1OC(C/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)O1
InChIInChI=1S/C21H26FNO3S/c1-13-25-19(26-13)9-8-15-12-23(11-10-18(15)27)20(21(24)14-6-7-14)16-4-2-3-5-17(16)22/h2-5,8,13-14,18-20,27H,6-7,9-12H2,1H3/b15-8+
InChIKeyGTKZTTKKZSIWQV-OVCLIPMQSA-N
MW391.51 g/mol
LogP3.89
Rot. Bonds6

About 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone

1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone (PubChem CID 89125671) has the molecular formula C21H26FNO3S and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
PubChem CID89125671
Molecular FormulaC21H26FNO3S
Molecular Weight391.51 g/mol
Exact Mass391.16
IUPAC Name1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone
SMILESCC1OC(C/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)O1
InChIInChI=1S/C21H26FNO3S/c1-13-25-19(26-13)9-8-15-12-23(11-10-18(15)27)20(21(24)14-6-7-14)16-4-2-3-5-17(16)22/h2-5,8,13-14,18-20,27H,6-7,9-12H2,1H3/b15-8+
InChIKeyGTKZTTKKZSIWQV-OVCLIPMQSA-N
XLogP3.89
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-(2-methoxyethylidene)-4-sulfanylpiperidin-1-yl]ethanone
CID 58000414
(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
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
ethyl 2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]piperidin-1-yl]acetate
CID 87661947
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
2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]acetic acid;2,2,2-trifluoroacetic acid
CID 78422592
1-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]pyrazole-4-carboxylic acid
CID 58000343
2-[4-[(2Z)-2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]butanoic acid
CID 87661897
ethyl 2-[2-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]ethyl-propan-2-ylamino]acetate
CID 91275518

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone (CID 89125671) is 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone is CC1OC(C/C=C2\CN(C(C(=O)C3CC3)c3ccccc3F)CCC2S)O1.
What is the InChIKey of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone?
The InChIKey is GTKZTTKKZSIWQV-OVCLIPMQSA-N. The full InChI is InChI=1S/C21H26FNO3S/c1-13-25-19(26-13)9-8-15-12-23(11-10-18(15)27)20(21(24)14-6-7-14)16-4-2-3-5-17(16)22/h2-5,8,13-14,18-20,27H,6-7,9-12H2,1H3/b15-8+.
What are the key properties of 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone?
1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone has a molecular weight of 391.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(2-fluorophenyl)-2-[(3E)-3-[2-(4-methyl-1,3-dioxetan-2-yl)ethylidene]-4-sulfanylpiperidin-1-yl]ethanone is sourced from PubChem (CID 89125671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).