4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one

C24H27F2N3OS — CID 54149860

IUPAC4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCC1CN(c2ccccc2C=C2SCCN(c3ccc(F)c(F)c3)C2=O)C(C)CN1C
InChIInChI=1S/C24H27F2N3OS/c1-16-15-29(17(2)14-27(16)3)22-7-5-4-6-18(22)12-23-24(30)28(10-11-31-23)19-8-9-20(25)21(26)13-19/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3
InChIKeyOGZLMROQDBYYQO-UHFFFAOYSA-N
MW443.56 g/mol
LogP4.61
Rot. Bonds3

About 4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one

4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (PubChem CID 54149860) has the molecular formula C24H27F2N3OS and a molecular weight of 443.56 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
PubChem CID54149860
Molecular FormulaC24H27F2N3OS
Molecular Weight443.56 g/mol
Exact Mass443.18
IUPAC Name4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCC1CN(c2ccccc2C=C2SCCN(c3ccc(F)c(F)c3)C2=O)C(C)CN1C
InChIInChI=1S/C24H27F2N3OS/c1-16-15-29(17(2)14-27(16)3)22-7-5-4-6-18(22)12-23-24(30)28(10-11-31-23)19-8-9-20(25)21(26)13-19/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3
InChIKeyOGZLMROQDBYYQO-UHFFFAOYSA-N
XLogP4.61
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 11236111
(2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 22346517
2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54040562
(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane
CID 91527259
4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 67656483
(2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one
CID 22346513
4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 69336086
2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54369936
4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54508047
4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione
CID 54074424
(2E)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CID 11671998
(E)-3-(2-bromophenyl)-1-(2,4,5-trimethylpiperazin-1-yl)prop-2-en-1-one
CID 75439009

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The IUPAC name of 4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (CID 54149860) is 4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.
What is the SMILES notation for 4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The canonical SMILES for 4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is CC1CN(c2ccccc2C=C2SCCN(c3ccc(F)c(F)c3)C2=O)C(C)CN1C.
What is the InChIKey of 4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The InChIKey is OGZLMROQDBYYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3OS/c1-16-15-29(17(2)14-27(16)3)22-7-5-4-6-18(22)12-23-24(30)28(10-11-31-23)19-8-9-20(25)21(26)13-19/h4-9,12-13,16-17H,10-11,14-15H2,1-3H3.
What are the key properties of 4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one has a molecular weight of 443.56 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 54149860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).