5ZQ
Summary
| Name: | 2-[(6S,10S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-[(pyridin-2-yl)methyl]acetamide |
| Formula: | C25 H23 Cl N6 O S |
| Formal charge: | 0 |
| Formula weight: | 491.008 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(6S,10S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-[(pyridin-2-yl)methyl]acetamide |
| OpenEye OEToolkits | 2.0.7 | 2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]-~{N}-(pyridin-2-ylmethyl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1)C1=NC(CC(=O)NCc2ccccn2)c2nnc(C)n2c2sc(C)c(C)c21 |
| InChI | InChI | 1.03 | InChI=1S/C25H23ClN6OS/c1-14-15(2)34-25-22(14)23(17-7-9-18(26)10-8-17)29-20(24-31-30-16(3)32(24)25)12-21(33)28-13-19-6-4-5-11-27-19/h4-11,20H,12-13H2,1-3H3,(H,28,33)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | IQSNRFQUNLCFPX-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCc4ccccn4)N=C(c5ccc(Cl)cc5)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2n3c(C)nnc3[CH](CC(=O)NCc4ccccn4)N=C(c5ccc(Cl)cc5)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCc4ccccn4)c5ccc(cc5)Cl)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCc4ccccn4)c5ccc(cc5)Cl)C |
