ethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate

C18H21N3O5S — CID 1331062

IUPACethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(Cc3cccs3)C2=O)CC1
InChIInChI=1S/C18H21N3O5S/c1-2-26-17(24)12-5-7-20(8-6-12)11-14-15(22)19-18(25)21(16(14)23)10-13-4-3-9-27-13/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,19,22,25)/b14-11-
InChIKeyHLVKPEMIGFUYLC-KAMYIIQDSA-N
MW391.45 g/mol
LogP1.49
Rot. Bonds5

About ethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate

ethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate (PubChem CID 1331062) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is ethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate
PubChem CID1331062
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Nameethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(Cc3cccs3)C2=O)CC1
InChIInChI=1S/C18H21N3O5S/c1-2-26-17(24)12-5-7-20(8-6-12)11-14-15(22)19-18(25)21(16(14)23)10-13-4-3-9-27-13/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,19,22,25)/b14-11-
InChIKeyHLVKPEMIGFUYLC-KAMYIIQDSA-N
XLogP1.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.49
H-Bond Donors ≤ 51
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'}

Analyze ethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate (CID 1331062) is ethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(Cc3cccs3)C2=O)CC1.
What is the InChIKey of ethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate?
The InChIKey is HLVKPEMIGFUYLC-KAMYIIQDSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-2-26-17(24)12-5-7-20(8-6-12)11-14-15(22)19-18(25)21(16(14)23)10-13-4-3-9-27-13/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,19,22,25)/b14-11-.
What are the key properties of ethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate?
ethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(Z)-[2,4,6-trioxo-1-(thiophen-2-ylmethyl)-1,3-diazinan-5-ylidene]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 1331062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).