CID 5272483

N-[4-(2-aminothiazol-4-yl)phenyl]-3-[benzyl(2-pyridylmethyl)amino]propanamide

Structural Information

Molecular Formula
C25H25N5OS
SMILES
C1=CC=C(C=C1)CN(CCC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)CC4=CC=CC=N4
InChI
InChI=1S/C25H25N5OS/c26-25-29-23(18-32-25)20-9-11-21(12-10-20)28-24(31)13-15-30(16-19-6-2-1-3-7-19)17-22-8-4-5-14-27-22/h1-12,14,18H,13,15-17H2,(H2,26,29)(H,28,31)
InChIKey
KQDDTEXHAGGLCF-UHFFFAOYSA-N
Compound name
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-[benzyl(pyridin-2-ylmethyl)amino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.17798 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.18526 203.1
[M+Na]+ 466.16720 207.2
[M-H]- 442.17070 213.6
[M+NH4]+ 461.21180 210.4
[M+K]+ 482.14114 200.2
[M+H-H2O]+ 426.17524 191.4
[M+HCOO]- 488.17618 222.0
[M+CH3COO]- 502.19183 210.9
[M+Na-2H]- 464.15265 204.1
[M]+ 443.17743 204.0
[M]- 443.17853 204.0
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.