B4Y
Summary
| Name: | (2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide |
| Formula: | C28 H30 N6 O2 S |
| Formal charge: | 0 |
| Formula weight: | 514.642 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-N-(3-cyanophenyl)-2-(3-{[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl}phenyl)pyrrolidine-1-carboxamide |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-~{N}-(3-cyanophenyl)-2-[3-[[(6~{S})-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]phenyl]pyrrolidine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1c5c(sc1NC(c4cccc(C2CCCN2C(Nc3cc(C#N)ccc3)=O)c4)=O)CC(CC5)N(C)C |
| InChI | InChI | 1.03 | InChI=1S/C28H30N6O2S/c1-33(2)22-11-12-23-25(16-22)37-27(31-23)32-26(35)20-8-4-7-19(15-20)24-10-5-13-34(24)28(36)30-21-9-3-6-18(14-21)17-29/h3-4,6-9,14-15,22,24H,5,10-13,16H2,1-2H3,(H,30,36)(H,31,32,35)/t22-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | HOQOXPZIFORKKX-LADGPHEKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)[C@H]1CCc2nc(NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1 |
| SMILES | CACTVS | 3.385 | CN(C)[CH]1CCc2nc(NC(=O)c3cccc(c3)[CH]4CCCN4C(=O)Nc5cccc(c5)C#N)sc2C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(C)[C@H]1CCc2c(sc(n2)NC(=O)c3cccc(c3)[C@H]4CCCN4C(=O)Nc5cccc(c5)C#N)C1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN(C)C1CCc2c(sc(n2)NC(=O)c3cccc(c3)C4CCCN4C(=O)Nc5cccc(c5)C#N)C1 |
