LB5
Summary
Name: | ~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide |
Formula: | C26 H32 N6 O3 S |
Formal charge: | 0 |
Formula weight: | 508.636 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]-2-[[[1-(2-methylphenyl)pyrazol-4-yl]carbonylamino]methyl]-1,3-thiazole-5-carboxamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C26H32N6O3S/c1-17-7-5-6-10-21(17)32-16-19(13-30-32)25(34)29-15-23-28-14-22(36-23)26(35)31-20(24(27)33)12-11-18-8-3-2-4-9-18/h5-7,10,13-14,16,18,20H,2-4,8-9,11-12,15H2,1H3,(H2,27,33)(H,29,34)(H,31,35)/t20-/m0/s1 |
InChIKey | InChI | 1.03 | MYJMLFRMWQAWML-FQEVSTJZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccccc1n2cc(cn2)C(=O)NCc3sc(cn3)C(=O)N[C@@H](CCC4CCCCC4)C(N)=O |
SMILES | CACTVS | 3.385 | Cc1ccccc1n2cc(cn2)C(=O)NCc3sc(cn3)C(=O)N[CH](CCC4CCCCC4)C(N)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1n2cc(cn2)C(=O)NCc3ncc(s3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)N |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccccc1n2cc(cn2)C(=O)NCc3ncc(s3)C(=O)NC(CCC4CCCCC4)C(=O)N |