compound 2 [PMID: 24486398]   

GtoPdb Ligand ID: 8467

Compound class: Synthetic organic
Comment: This ligand is represented in PubChem by CID 86279608, which does not include any chiral specification.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 122.02
Molecular weight 446.18
XLogP 2.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC1CCC(CC1)C(=O)Nc1nc(c(s1)CC(=O)N1CCN(CC1)C)c1cccs1
Isomeric SMILES C[C@@H]1CC[C@H](CC1)C(=O)Nc1nc(c(s1)CC(=O)N1CCN(CC1)C)c1cccs1
InChI InChI=1S/C22H30N4O2S2/c1-15-5-7-16(8-6-15)21(28)24-22-23-20(17-4-3-13-29-17)18(30-22)14-19(27)26-11-9-25(2)10-12-26/h3-4,13,15-16H,5-12,14H2,1-2H3,(H,23,24,28)/t15-,16-
InChI Key ZLQAEANISSHOLB-WKILWMFISA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-methyl-N-[5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-4-thiophen-2-yl-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
Database Links
GtoPdb PubChem SID 252166677
PubChem CID 86279608
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