CID 5272449

1h-pyrrole-2-carboxamide, n-[2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl]-1,3-dimethyl-n-(phenylmethyl)-

Structural Information

Molecular Formula
C25H25N5O2S
SMILES
CC1=C(N(C=C1)C)C(=O)N(CC2=CC=CC=C2)CC(=O)NC3=CC=C(C=C3)C4=CSC(=N4)N
InChI
InChI=1S/C25H25N5O2S/c1-17-12-13-29(2)23(17)24(32)30(14-18-6-4-3-5-7-18)15-22(31)27-20-10-8-19(9-11-20)21-16-33-25(26)28-21/h3-13,16H,14-15H2,1-2H3,(H2,26,28)(H,27,31)
InChIKey
SFKSFQKFGVRROH-UHFFFAOYSA-N
Compound name
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-benzyl-1,3-dimethylpyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.17288 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.18016 210.6
[M+Na]+ 482.16210 216.9
[M-H]- 458.16560 223.4
[M+NH4]+ 477.20670 219.9
[M+K]+ 498.13604 211.5
[M+H-H2O]+ 442.17014 200.5
[M+HCOO]- 504.17108 231.2
[M+CH3COO]- 518.18673 219.6
[M+Na-2H]- 480.14755 207.3
[M]+ 459.17233 215.0
[M]- 459.17343 215.0
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.