methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate

C23H23N3O5S — CID 56696009

IUPACmethyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(N4CCCCC4)o3)C(=O)N(C)C2=S)cc1
InChIInChI=1S/C23H23N3O5S/c1-24-20(27)18(14-17-10-11-19(31-17)25-12-4-3-5-13-25)21(28)26(23(24)32)16-8-6-15(7-9-16)22(29)30-2/h6-11,14H,3-5,12-13H2,1-2H3/b18-14-
InChIKeyQUCWRHADAOAWDM-JXAWBTAJSA-N
MW453.52 g/mol
LogP3.23
Rot. Bonds4

About methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate

methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate (PubChem CID 56696009) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate
PubChem CID56696009
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC Namemethyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(N4CCCCC4)o3)C(=O)N(C)C2=S)cc1
InChIInChI=1S/C23H23N3O5S/c1-24-20(27)18(14-17-10-11-19(31-17)25-12-4-3-5-13-25)21(28)26(23(24)32)16-8-6-15(7-9-16)22(29)30-2/h6-11,14H,3-5,12-13H2,1-2H3/b18-14-
InChIKeyQUCWRHADAOAWDM-JXAWBTAJSA-N
XLogP3.23
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate with MolForge

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Related Compounds

1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 880443
(5E)-1-phenyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-3-propyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126023642
methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1209303
(5Z)-1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2289438
(5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2276834
1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1344352
methyl 4-[5-[(Z)-[1-(2-methoxyethyl)-2,4,6-trioxo-3-phenyl-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 126023993
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762
methyl 4-[(Z)-(1-cyclohexyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]benzoate
CID 126086671
methyl 4-chloro-3-[5-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 126007986
1,3-dimethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 963249
(5E)-3-(4-chlorophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]imidazolidine-2,4-dione
CID 126175557

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate?
The IUPAC name of methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate (CID 56696009) is methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate?
The canonical SMILES for methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(N4CCCCC4)o3)C(=O)N(C)C2=S)cc1.
What is the InChIKey of methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate?
The InChIKey is QUCWRHADAOAWDM-JXAWBTAJSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-24-20(27)18(14-17-10-11-19(31-17)25-12-4-3-5-13-25)21(28)26(23(24)32)16-8-6-15(7-9-16)22(29)30-2/h6-11,14H,3-5,12-13H2,1-2H3/b18-14-.
What are the key properties of methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate?
methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate has a molecular weight of 453.52 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5Z)-3-methyl-4,6-dioxo-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoate is sourced from PubChem (CID 56696009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).