CID 5272464

N-[3-[4-(2-aminothiazol-4-yl)anilino]-3-oxo-propyl]-n-benzyl-pyridine-3-carboxamide

Structural Information

Molecular Formula
C25H23N5O2S
SMILES
C1=CC=C(C=C1)CN(CCC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)C(=O)C4=CN=CC=C4
InChI
InChI=1S/C25H23N5O2S/c26-25-29-22(17-33-25)19-8-10-21(11-9-19)28-23(31)12-14-30(16-18-5-2-1-3-6-18)24(32)20-7-4-13-27-15-20/h1-11,13,15,17H,12,14,16H2,(H2,26,29)(H,28,31)
InChIKey
GZZNBKMZVCEJSI-UHFFFAOYSA-N
Compound name
N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-benzylpyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.15726 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.16454 206.8
[M+Na]+ 480.14648 210.4
[M-H]- 456.14998 217.5
[M+NH4]+ 475.19108 213.2
[M+K]+ 496.12042 204.4
[M+H-H2O]+ 440.15452 195.2
[M+HCOO]- 502.15546 225.0
[M+CH3COO]- 516.17111 214.2
[M+Na-2H]- 478.13193 206.9
[M]+ 457.15671 207.7
[M]- 457.15781 207.7
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.