CID 5272481

3-pyridinecarboxamide, n-[3-[[4-(2-amino-4-thiazolyl)phenyl]amino]-3-oxopropyl]-n-(cyclohexylmethyl)-

Structural Information

Molecular Formula
C25H29N5O2S
SMILES
C1CCC(CC1)CN(CCC(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N)C(=O)C4=CN=CC=C4
InChI
InChI=1S/C25H29N5O2S/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/h4,7-11,13,15,17-18H,1-3,5-6,12,14,16H2,(H2,26,29)(H,28,31)
InChIKey
PMKBCKIPXZUUBK-UHFFFAOYSA-N
Compound name
N-[3-[4-(2-amino-1,3-thiazol-4-yl)anilino]-3-oxopropyl]-N-(cyclohexylmethyl)pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.2042 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.21148 207.4
[M+Na]+ 486.19342 208.1
[M-H]- 462.19692 216.8
[M+NH4]+ 481.23802 213.4
[M+K]+ 502.16736 202.7
[M+H-H2O]+ 446.20146 195.9
[M+HCOO]- 508.20240 221.5
[M+CH3COO]- 522.21805 213.4
[M+Na-2H]- 484.17887 205.0
[M]+ 463.20365 204.3
[M]- 463.20475 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.