B5G
Summary
| Name: | (2R)-N-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide |
| Formula: | C26 H26 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 486.589 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-N-(3-cyanophenyl)-2-{3-[(5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl}pyrrolidine-1-carboxamide |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-~{N}-(3-cyanophenyl)-2-[3-[(5-methyl-6,7-dihydro-4~{H}-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1Cc5c(CN1C)sc(NC(c2cccc(c2)C4CCCN4C(Nc3cc(C#N)ccc3)=O)=O)n5 |
| InChI | InChI | 1.03 | InChI=1S/C26H26N6O2S/c1-31-12-10-21-23(16-31)35-25(29-21)30-24(33)19-7-3-6-18(14-19)22-9-4-11-32(22)26(34)28-20-8-2-5-17(13-20)15-27/h2-3,5-8,13-14,22H,4,9-12,16H2,1H3,(H,28,34)(H,29,30,33)/t22-/m1/s1 |
| InChIKey | InChI | 1.03 | WSCPCHMPNPSKDY-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCc2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1 |
| SMILES | CACTVS | 3.385 | CN1CCc2nc(NC(=O)c3cccc(c3)[CH]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)C1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1CCc2c(sc(n2)NC(=O)c3cccc(c3)C4CCCN4C(=O)Nc5cccc(c5)C#N)C1 |
