WB4
Summary
| Name: | N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide |
| Formula: | C30 H29 N5 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 555.714 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(1S)-5-{[2-(methylsulfanyl)benzene-1-carbonyl]amino}-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]pentyl}-1,3-thiazole-5-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{S})-5-[(2-methylsulfanylphenyl)carbonylamino]-1-(5-naphthalen-2-yl-1~{H}-imidazol-2-yl)pentyl]-1,3-thiazole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(NC(=O)c1cncs1)(CCCCNC(=O)c2c(cccc2)SC)c3nc(cn3)c4cc5ccccc5cc4 |
| InChI | InChI | 1.03 | InChI=1S/C30H29N5O2S2/c1-38-26-12-5-4-10-23(26)29(36)32-15-7-6-11-24(35-30(37)27-18-31-19-39-27)28-33-17-25(34-28)22-14-13-20-8-2-3-9-21(20)16-22/h2-5,8-10,12-14,16-19,24H,6-7,11,15H2,1H3,(H,32,36)(H,33,34)(H,35,37)/t24-/m0/s1 |
| InChIKey | InChI | 1.03 | IBVNIPPBTCWYJG-DEOSSOPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CSc1ccccc1C(=O)NCCCC[C@H](NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4 |
| SMILES | CACTVS | 3.385 | CSc1ccccc1C(=O)NCCCC[CH](NC(=O)c2scnc2)c3[nH]c(cn3)c4ccc5ccccc5c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CSc1ccccc1C(=O)NCCCC[C@@H](c2[nH]c(cn2)c3ccc4ccccc4c3)NC(=O)c5cncs5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CSc1ccccc1C(=O)NCCCCC(c2[nH]c(cn2)c3ccc4ccccc4c3)NC(=O)c5cncs5 |
