CID 5274810

(1s,3r)-n-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(2-naphthylmethylamino)cyclopentanecarboxamide

Structural Information

Molecular Formula
C30H32N4O2S
SMILES
C1CCC(C1)C(=O)NC2=NC3=C(S2)C=C(C=C3)NC(=O)[C@H]4CC[C@H](C4)NCC5=CC6=CC=CC=C6C=C5
InChI
InChI=1S/C30H32N4O2S/c35-28(21-6-2-3-7-21)34-30-33-26-14-13-25(17-27(26)37-30)32-29(36)23-11-12-24(16-23)31-18-19-9-10-20-5-1-4-8-22(20)15-19/h1,4-5,8-10,13-15,17,21,23-24,31H,2-3,6-7,11-12,16,18H2,(H,32,36)(H,33,34,35)/t23-,24+/m0/s1
InChIKey
KCNYQNMEZYHMJL-BJKOFHAPSA-N
Compound name
(1S,3R)-N-[2-(cyclopentanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclopentane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

512.2246 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.23188 214.5
[M+Na]+ 535.21382 217.0
[M-H]- 511.21732 227.6
[M+NH4]+ 530.25842 225.8
[M+K]+ 551.18776 211.3
[M+H-H2O]+ 495.22186 207.1
[M+HCOO]- 557.22280 229.9
[M+CH3COO]- 571.23845 221.6
[M+Na-2H]- 533.19927 210.8
[M]+ 512.22405 213.9
[M]- 512.22515 213.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.