(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

C20H19N3O4S — CID 2292757

IUPAC(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2cccs2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H19N3O4S/c24-18-17(19(25)23(20(26)21-18)13-16-2-1-11-28-16)12-14-3-5-15(6-4-14)22-7-9-27-10-8-22/h1-6,11-12H,7-10,13H2,(H,21,24,26)/b17-12+
InChIKeyVDBFWIMKCUBLTA-SFQUDFHCSA-N
MW397.46 g/mol
LogP2.25
Rot. Bonds4

About (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2292757) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID2292757
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(Cc2cccs2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C20H19N3O4S/c24-18-17(19(25)23(20(26)21-18)13-16-2-1-11-28-16)12-14-3-5-15(6-4-14)22-7-9-27-10-8-22/h1-6,11-12H,7-10,13H2,(H,21,24,26)/b17-12+
InChIKeyVDBFWIMKCUBLTA-SFQUDFHCSA-N
XLogP2.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione (CID 2292757) is (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(Cc2cccs2)C(=O)/C1=C/c1ccc(N2CCOCC2)cc1.
What is the InChIKey of (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is VDBFWIMKCUBLTA-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H19N3O4S/c24-18-17(19(25)23(20(26)21-18)13-16-2-1-11-28-16)12-14-3-5-15(6-4-14)22-7-9-27-10-8-22/h1-6,11-12H,7-10,13H2,(H,21,24,26)/b17-12+.
What are the key properties of (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 397.46 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-morpholin-4-ylphenyl)methylidene]-1-(thiophen-2-ylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2292757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).