4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one

C24H26Cl2N2OS — CID 54438803

IUPAC4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCN1CCC(C)(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C24H26Cl2N2OS/c1-24(9-11-27(2)12-10-24)19-6-4-3-5-17(19)15-22-23(29)28(13-14-30-22)18-7-8-20(25)21(26)16-18/h3-8,15-16H,9-14H2,1-2H3
InChIKeyWMPWDXPAECKKJE-UHFFFAOYSA-N
MW461.46 g/mol
LogP6.10
Rot. Bonds3

About 4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one

4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one (PubChem CID 54438803) has the molecular formula C24H26Cl2N2OS and a molecular weight of 461.46 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one
PubChem CID54438803
Molecular FormulaC24H26Cl2N2OS
Molecular Weight461.46 g/mol
Exact Mass460.11
IUPAC Name4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCN1CCC(C)(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C24H26Cl2N2OS/c1-24(9-11-27(2)12-10-24)19-6-4-3-5-17(19)15-22-23(29)28(13-14-30-22)18-7-8-20(25)21(26)16-18/h3-8,15-16H,9-14H2,1-2H3
InChIKeyWMPWDXPAECKKJE-UHFFFAOYSA-N
XLogP6.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one with MolForge

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Related Compounds

Elzasonan
CID 6914152
Elzasonan hydrochloride
CID 6506051
(2E)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 6440590
4-(3,4-Dichlorophenyl)-2-[2-(4-methylpiperazin-1-yl)-benzylidene]-thiomorpholin-3-one
CID 157047
(2Z)-4-(3,4-dichlorophenyl)-2-[(5-fluoro-2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one
CID 10114962
(2Z)-4-(3,4-dichlorophenyl)-2-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 10115862
(2Z)-4-(3,4-dichlorophenyl)-2-[[3,6-difluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 10116903
(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one
CID 10164764
Elzasonan metabolite M4
CID 10296589
(2Z)-4-(3,4-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 10298604
(2Z)-4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]thiomorpholin-3-one
CID 10301431
Elzasonan metabolite M5
CID 11518324

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one?
The IUPAC name of 4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one (CID 54438803) is 4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one?
The canonical SMILES for 4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one is CN1CCC(C)(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one?
The InChIKey is WMPWDXPAECKKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2OS/c1-24(9-11-27(2)12-10-24)19-6-4-3-5-17(19)15-22-23(29)28(13-14-30-22)18-7-8-20(25)21(26)16-18/h3-8,15-16H,9-14H2,1-2H3.
What are the key properties of 4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one?
4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one has a molecular weight of 461.46 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-2-[[2-(1,4-dimethylpiperidin-4-yl)phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 54438803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).