[2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate

C26H22F4N2O3S2 — CID 139371334

IUPAC[2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate
SMILESO=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)CSC(=S)N2CCOCC2)C/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C26H22F4N2O3S2/c27-20-3-1-16(11-22(20)29)9-18-13-32(24(33)15-37-26(36)31-5-7-35-8-6-31)14-19(25(18)34)10-17-2-4-21(28)23(30)12-17/h1-4,9-12H,5-8,13-15H2/b18-9+,19-10+
InChIKeyNGVSAXOZGWFCME-VNIJRHKQSA-N
MW550.60 g/mol
LogP4.47
Rot. Bonds4

About [2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate

[2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate (PubChem CID 139371334) has the molecular formula C26H22F4N2O3S2 and a molecular weight of 550.60 g/mol. Its IUPAC name is [2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate.

Molecular Properties

Compound Name[2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate
PubChem CID139371334
Molecular FormulaC26H22F4N2O3S2
Molecular Weight550.60 g/mol
Exact Mass550.10
IUPAC Name[2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate
SMILESO=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)CSC(=S)N2CCOCC2)C/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C26H22F4N2O3S2/c27-20-3-1-16(11-22(20)29)9-18-13-32(24(33)15-37-26(36)31-5-7-35-8-6-31)14-19(25(18)34)10-17-2-4-21(28)23(30)12-17/h1-4,9-12H,5-8,13-15H2/b18-9+,19-10+
InChIKeyNGVSAXOZGWFCME-VNIJRHKQSA-N
XLogP4.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-5-(2-fluorobenzylidene)-3-(3-morpholino-3-oxopropyl)-2-thioxothiazolidin-4-one
CID 7121592
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
CID 127034552
(3e,5e)-Allyl 3,5-bis(4-fluorobenzylidene)-4-oxopiperidine-1-carbodithioate
CID 166176752
(3e,5e)-Allyl 3,5-bis(2-fluorobenzylidene)-4-oxopiperidine-1-carbodithioate
CID 166176770
(5Z)-5-[(4-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230197
(5Z)-5-[(2-fluorophenyl)methylidene]-3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202145
(3Z,5E)-3,5-dibenzylidene-1-(3-morpholinopropanoyl)piperidin-4-one
CID 6477780
(3E,5E)-3,5-dibenzal-1-(3-morpholinopropanoyl)-4-piperidone;hydrochloride
CID 5388501
[2-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate
CID 139371014
[2-[[3,5-Bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]amino]-2-oxoethyl] morpholine-4-carbodithioate
CID 139371016
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one
CID 139371629
3,5-Bis[(3,4-difluorophenyl)methylidene]-1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-one
CID 139371630

Frequently Asked Questions

What is the IUPAC name of [2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate?
The IUPAC name of [2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate (CID 139371334) is [2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate.
What is the SMILES notation for [2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate?
The canonical SMILES for [2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate is O=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)CSC(=S)N2CCOCC2)C/C1=C\c1ccc(F)c(F)c1.
What is the InChIKey of [2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate?
The InChIKey is NGVSAXOZGWFCME-VNIJRHKQSA-N. The full InChI is InChI=1S/C26H22F4N2O3S2/c27-20-3-1-16(11-22(20)29)9-18-13-32(24(33)15-37-26(36)31-5-7-35-8-6-31)14-19(25(18)34)10-17-2-4-21(28)23(30)12-17/h1-4,9-12H,5-8,13-15H2/b18-9+,19-10+.
What are the key properties of [2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate?
[2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate has a molecular weight of 550.60 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-2-oxoethyl] morpholine-4-carbodithioate is sourced from PubChem (CID 139371334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).