4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one

C23H27N3OS — CID 54508047

IUPAC4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCN1CCN(c2ccccc2C=C2SCCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C23H27N3OS/c1-24-11-13-25(14-12-24)21-10-6-5-9-20(21)17-22-23(27)26(15-16-28-22)18-19-7-3-2-4-8-19/h2-10,17H,11-16,18H2,1H3
InChIKeyYHCMMGXRPUQARO-UHFFFAOYSA-N
MW393.56 g/mol
LogP3.55
Rot. Bonds4

About 4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one

4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (PubChem CID 54508047) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.

Molecular Properties

Compound Name4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
PubChem CID54508047
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCN1CCN(c2ccccc2C=C2SCCN(Cc3ccccc3)C2=O)CC1
InChIInChI=1S/C23H27N3OS/c1-24-11-13-25(14-12-24)21-10-6-5-9-20(21)17-22-23(27)26(15-16-28-22)18-19-7-3-2-4-8-19/h2-10,17H,11-16,18H2,1H3
InChIKeyYHCMMGXRPUQARO-UHFFFAOYSA-N
XLogP3.55
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.56
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
CID 11452652
(2E)-4-[(4-tert-butylphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
CID 11189715
4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione
CID 54074424
4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 69336086
2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54040562
4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 67656483
(4-benzyl-2,3-dihydro-1,4-benzothiazin-6-yl)-(4-methylpiperazin-1-yl)methanone
CID 20876259
2-[[4-bromo-2-(4-methylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54369936
1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 54191443
(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane
CID 91527259
(2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one
CID 22346513

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The IUPAC name of 4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (CID 54508047) is 4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.
What is the SMILES notation for 4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The canonical SMILES for 4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is CN1CCN(c2ccccc2C=C2SCCN(Cc3ccccc3)C2=O)CC1.
What is the InChIKey of 4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The InChIKey is YHCMMGXRPUQARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-24-11-13-25(14-12-24)21-10-6-5-9-20(21)17-22-23(27)26(15-16-28-22)18-19-7-3-2-4-8-19/h2-10,17H,11-16,18H2,1H3.
What are the key properties of 4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one has a molecular weight of 393.56 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 54508047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).