CID 5272484

N-[4-(2-aminothiazol-4-yl)phenyl]-3-[benzyl(2-pyrrolidin-1-ylethyl)amino]propanamide

Structural Information

Molecular Formula
C25H31N5OS
SMILES
C1CCN(C1)CCN(CCC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)CC4=CC=CC=C4
InChI
InChI=1S/C25H31N5OS/c26-25-28-23(19-32-25)21-8-10-22(11-9-21)27-24(31)12-15-30(17-16-29-13-4-5-14-29)18-20-6-2-1-3-7-20/h1-3,6-11,19H,4-5,12-18H2,(H2,26,28)(H,27,31)
InChIKey
YYMZVFMEDFONEX-UHFFFAOYSA-N
Compound name
N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-3-[benzyl(2-pyrrolidin-1-ylethyl)amino]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.22495 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.23223 204.7
[M+Na]+ 472.21417 206.8
[M-H]- 448.21767 215.2
[M+NH4]+ 467.25877 213.9
[M+K]+ 488.18811 201.2
[M+H-H2O]+ 432.22221 193.9
[M+HCOO]- 494.22315 222.0
[M+CH3COO]- 508.23880 212.1
[M+Na-2H]- 470.19962 201.2
[M]+ 449.22440 204.3
[M]- 449.22550 204.3
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.