CID 5272444

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

Structural Information

Molecular Formula
C21H18N6O2S2
SMILES
C1=CC(=CC=C1C2=CSC(=N2)N)NC(=O)CN(CC3=CSC=N3)C(=O)C4=CC=NC=C4
InChI
InChI=1S/C21H18N6O2S2/c22-21-26-18(12-31-21)14-1-3-16(4-2-14)25-19(28)10-27(9-17-11-30-13-24-17)20(29)15-5-7-23-8-6-15/h1-8,11-13H,9-10H2,(H2,22,26)(H,25,28)
InChIKey
HDYOVBFWQJJOBX-UHFFFAOYSA-N
Compound name
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-(1,3-thiazol-4-ylmethyl)pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.09326 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.10054 199.4
[M+Na]+ 473.08248 206.9
[M-H]- 449.08598 210.6
[M+NH4]+ 468.12708 208.0
[M+K]+ 489.05642 200.7
[M+H-H2O]+ 433.09052 190.4
[M+HCOO]- 495.09146 215.2
[M+CH3COO]- 509.10711 208.4
[M+Na-2H]- 471.06793 199.2
[M]+ 450.09271 203.4
[M]- 450.09381 203.4
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.