CID 5272377

N-[4-(2-aminothiazol-4-yl)phenyl]-2-[benzyl(tert-butylcarbamothioyl)amino]acetamide

Structural Information

Molecular Formula
C23H27N5OS2
SMILES
CC(C)(C)NC(=S)N(CC1=CC=CC=C1)CC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N
InChI
InChI=1S/C23H27N5OS2/c1-23(2,3)27-22(30)28(13-16-7-5-4-6-8-16)14-20(29)25-18-11-9-17(10-12-18)19-15-31-21(24)26-19/h4-12,15H,13-14H2,1-3H3,(H2,24,26)(H,25,29)(H,27,30)
InChIKey
CRHATVJARPAAIW-UHFFFAOYSA-N
Compound name
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-2-[benzyl(tert-butylcarbamothioyl)amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.1657 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.17298 206.9
[M+Na]+ 476.15492 210.2
[M-H]- 452.15842 215.0
[M+NH4]+ 471.19952 215.8
[M+K]+ 492.12886 203.6
[M+H-H2O]+ 436.16296 197.5
[M+HCOO]- 498.16390 219.3
[M+CH3COO]- 512.17955 239.3
[M+Na-2H]- 474.14037 206.5
[M]+ 453.16515 207.5
[M]- 453.16625 207.5
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.