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

C25H29Cl2N3OS — CID 54040562

IUPAC2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
SMILESCC(C)(C)N1CCN(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C25H29Cl2N3OS/c1-25(2,3)29-12-10-28(11-13-29)22-7-5-4-6-18(22)16-23-24(31)30(14-15-32-23)19-8-9-20(26)21(27)17-19/h4-9,16-17H,10-15H2,1-3H3
InChIKeyLMAHKLZVJWYTDN-UHFFFAOYSA-N
MW490.50 g/mol
LogP6.03
Rot. Bonds3

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

2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one (PubChem CID 54040562) has the molecular formula C25H29Cl2N3OS and a molecular weight of 490.50 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one.

Molecular Properties

Compound Name2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
PubChem CID54040562
Molecular FormulaC25H29Cl2N3OS
Molecular Weight490.50 g/mol
Exact Mass489.14
IUPAC Name2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
SMILESCC(C)(C)N1CCN(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1
InChIInChI=1S/C25H29Cl2N3OS/c1-25(2,3)29-12-10-28(11-13-29)22-7-5-4-6-18(22)16-23-24(31)30(14-15-32-23)19-8-9-20(26)21(27)17-19/h4-9,16-17H,10-15H2,1-3H3
InChIKeyLMAHKLZVJWYTDN-UHFFFAOYSA-N
XLogP6.03
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 56.03
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

(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane
CID 91527259
2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54369936
4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione
CID 54074424
(2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one
CID 22346513
(2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 22346517
(2E)-4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 11236111
4-(3,4-difluorophenyl)-2-[[2-(2,4,5-trimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54149860
4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54508047
4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 67656483
4-(3,4-dichlorophenyl)-2-[hydroxy-[2-(4-methylpiperazin-1-yl)phenyl]methyl]thiomorpholin-3-one
CID 22346498
1-(3,4-dichlorophenyl)-4-methyl-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperazine-2-carbaldehyde
CID 174369317
2-(4-tert-butylpiperazin-1-yl)aniline
CID 28800635

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one?
The IUPAC name of 2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one (CID 54040562) is 2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one.
What is the SMILES notation for 2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one?
The canonical SMILES for 2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one is CC(C)(C)N1CCN(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1.
What is the InChIKey of 2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one?
The InChIKey is LMAHKLZVJWYTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3OS/c1-25(2,3)29-12-10-28(11-13-29)22-7-5-4-6-18(22)16-23-24(31)30(14-15-32-23)19-8-9-20(26)21(27)17-19/h4-9,16-17H,10-15H2,1-3H3.
What are the key properties of 2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one?
2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one has a molecular weight of 490.50 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one is sourced from PubChem (CID 54040562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).