4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one

C27H31N3O3S — CID 69336086

IUPAC4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCC1CN(c2ccccc2C=C2SCCN(C3=C(Cc4ccccc4)OCO3)C2=O)CC(C)N1
InChIInChI=1S/C27H31N3O3S/c1-19-16-29(17-20(2)28-19)23-11-7-6-10-22(23)15-25-26(31)30(12-13-34-25)27-24(32-18-33-27)14-21-8-4-3-5-9-21/h3-11,15,19-20,28H,12-14,16-18H2,1-2H3
InChIKeyBGJANJJYVKGFFR-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.21
Rot. Bonds5

About 4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one

4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (PubChem CID 69336086) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.

Molecular Properties

Compound Name4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
PubChem CID69336086
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
SMILESCC1CN(c2ccccc2C=C2SCCN(C3=C(Cc4ccccc4)OCO3)C2=O)CC(C)N1
InChIInChI=1S/C27H31N3O3S/c1-19-16-29(17-20(2)28-19)23-11-7-6-10-22(23)15-25-26(31)30(12-13-34-25)27-24(32-18-33-27)14-21-8-4-3-5-9-21/h3-11,15,19-20,28H,12-14,16-18H2,1-2H3
InChIKeyBGJANJJYVKGFFR-UHFFFAOYSA-N
XLogP4.21
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54508047
(2Z)-4-(3,5-dichlorophenyl)-2-[[2-(2,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 22346517
(2Z)-4-(3,4-dichlorophenyl)-2-[(2-piperazin-1-ylphenyl)methylidene]thiomorpholin-3-one;methoxymethane
CID 91527259
(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
2-[[2-(4-tert-butylpiperazin-1-yl)phenyl]methylidene]-4-(3,4-dichlorophenyl)thiomorpholin-3-one
CID 54040562
(2Z)-2-[[2-(4-cyclopropylpiperazin-1-yl)phenyl]methylidene]-4-pyridin-3-ylthiomorpholin-3-one
CID 22346513
(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
1-(2-benzylphenyl)-3-methyl-1,4-diazepane
CID 64945059
3-(3,5-dimethylpiperazin-1-yl)-2-N-methylbenzene-1,2-diamine
CID 144702879
4-(2,3-dichlorophenyl)-2-[[3-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 67656483
(3R,5R)-3,5-dimethyl-1-[2-(trifluoromethyl)phenyl]piperazine
CID 94502238

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The IUPAC name of 4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one (CID 69336086) is 4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one.
What is the SMILES notation for 4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The canonical SMILES for 4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is CC1CN(c2ccccc2C=C2SCCN(C3=C(Cc4ccccc4)OCO3)C2=O)CC(C)N1.
What is the InChIKey of 4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
The InChIKey is BGJANJJYVKGFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-19-16-29(17-20(2)28-19)23-11-7-6-10-22(23)15-25-26(31)30(12-13-34-25)27-24(32-18-33-27)14-21-8-4-3-5-9-21/h3-11,15,19-20,28H,12-14,16-18H2,1-2H3.
What are the key properties of 4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one?
4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one has a molecular weight of 477.63 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-1,3-dioxol-4-yl)-2-[[2-(3,5-dimethylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one is sourced from PubChem (CID 69336086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).