[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate

C18H16N4O5S — CID 55370748

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
SMILESN#CCN(C(=O)COC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)c1ccccc1
InChIInChI=1S/C18H16N4O5S/c19-8-9-22(15-4-2-1-3-5-15)17(23)13-27-18(24)14-6-7-16-20-28(25,26)11-10-21(16)12-14/h1-7,12H,9-11,13H2
InChIKeySEJRDDLTLCAXIF-UHFFFAOYSA-N
MW400.42 g/mol
LogP0.58
Rot. Bonds5

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate (PubChem CID 55370748) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
PubChem CID55370748
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate
SMILESN#CCN(C(=O)COC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)c1ccccc1
InChIInChI=1S/C18H16N4O5S/c19-8-9-22(15-4-2-1-3-5-15)17(23)13-27-18(24)14-6-7-16-20-28(25,26)11-10-21(16)12-14/h1-7,12H,9-11,13H2
InChIKeySEJRDDLTLCAXIF-UHFFFAOYSA-N
XLogP0.58
TPSA120.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-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 [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate (CID 55370748) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate is N#CCN(C(=O)COC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
The InChIKey is SEJRDDLTLCAXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c19-8-9-22(15-4-2-1-3-5-15)17(23)13-27-18(24)14-6-7-16-20-28(25,26)11-10-21(16)12-14/h1-7,12H,9-11,13H2.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate has a molecular weight of 400.42 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carboxylate is sourced from PubChem (CID 55370748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).