CID 5274799

6-benzothiazolecarboxamide, n-[2-[(2-naphthalenylmethyl)amino]ethyl]-2-[(1-piperidinylcarbonyl)amino]-

Structural Information

Molecular Formula
C27H29N5O2S
SMILES
C1CCN(CC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)NCCNCC4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C27H29N5O2S/c33-25(29-13-12-28-18-19-8-9-20-6-2-3-7-21(20)16-19)22-10-11-23-24(17-22)35-26(30-23)31-27(34)32-14-4-1-5-15-32/h2-3,6-11,16-17,28H,1,4-5,12-15,18H2,(H,29,33)(H,30,31,34)
InChIKey
BQKQOWVOMQGFEK-UHFFFAOYSA-N
Compound name
N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(piperidine-1-carbonylamino)-1,3-benzothiazole-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

487.2042 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.21148 207.7
[M+Na]+ 510.19342 210.5
[M-H]- 486.19692 215.0
[M+NH4]+ 505.23802 214.9
[M+K]+ 526.16736 203.5
[M+H-H2O]+ 470.20146 197.2
[M+HCOO]- 532.20240 220.8
[M+CH3COO]- 546.21805 213.7
[M+Na-2H]- 508.17887 210.5
[M]+ 487.20365 207.0
[M]- 487.20475 207.0
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.