CID 5272331

Cyclohexanecarboxamide, n-[2-[[4-(2-amino-4-thiazolyl)phenyl]amino]-2-oxoethyl]-n-[(4-chlorophenyl)methyl]-

Structural Information

Molecular Formula
C25H27ClN4O2S
SMILES
C1CCC(CC1)C(=O)N(CC2=CC=C(C=C2)Cl)CC(=O)NC3=CC=C(C=C3)C4=CSC(=N4)N
InChI
InChI=1S/C25H27ClN4O2S/c26-20-10-6-17(7-11-20)14-30(24(32)19-4-2-1-3-5-19)15-23(31)28-21-12-8-18(9-13-21)22-16-33-25(27)29-22/h6-13,16,19H,1-5,14-15H2,(H2,27,29)(H,28,31)
InChIKey
UQUAUYLGCPXFGD-UHFFFAOYSA-N
Compound name
N-[2-[4-(2-amino-1,3-thiazol-4-yl)anilino]-2-oxoethyl]-N-[(4-chlorophenyl)methyl]cyclohexanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.15433 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.16161 213.6
[M+Na]+ 505.14355 215.9
[M-H]- 481.14705 224.6
[M+NH4]+ 500.18815 221.5
[M+K]+ 521.11749 209.5
[M+H-H2O]+ 465.15159 203.7
[M+HCOO]- 527.15253 224.4
[M+CH3COO]- 541.16818 220.2
[M+Na-2H]- 503.12900 209.6
[M]+ 482.15378 213.1
[M]- 482.15488 213.1
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.