CID 5272442

4-pyridinecarboxamide, n-[2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl]-n-(2-thienylmethyl)-

Structural Information

Molecular Formula
C22H19N5O2S2
SMILES
C1=CSC(=C1)CN(CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)C(=O)C4=CC=NC=C4
InChI
InChI=1S/C22H19N5O2S2/c23-22-26-19(14-31-22)15-3-5-17(6-4-15)25-20(28)13-27(12-18-2-1-11-30-18)21(29)16-7-9-24-10-8-16/h1-11,14H,12-13H2,(H2,23,26)(H,25,28)
InChIKey
ZKUAKPSMOLXJDK-UHFFFAOYSA-N
Compound name
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(thiophen-2-ylmethyl)pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.09802 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.10530 202.0
[M+Na]+ 472.08724 208.9
[M-H]- 448.09074 214.1
[M+NH4]+ 467.13184 211.8
[M+K]+ 488.06118 202.8
[M+H-H2O]+ 432.09528 193.2
[M+HCOO]- 494.09622 218.5
[M+CH3COO]- 508.11187 211.0
[M+Na-2H]- 470.07269 201.1
[M]+ 449.09747 205.8
[M]- 449.09857 205.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.