29Y
Summary
| Name: | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide |
| Formula: | C23 H23 N5 O S |
| Formal charge: | 0 |
| Formula weight: | 417.527 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-2-{4-[(dimethylamino)methyl]phenyl}-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide |
| OpenEye OEToolkits | 1.7.6 | (1S,2S)-2-[4-[(dimethylamino)methyl]phenyl]-N-[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1nc2ccc(cc2s1)c3cnnc3)C5CC5c4ccc(cc4)CN(C)C |
| InChI | InChI | 1.03 | InChI=1S/C23H23N5OS/c1-28(2)13-14-3-5-15(6-4-14)18-10-19(18)22(29)27-23-26-20-8-7-16(9-21(20)30-23)17-11-24-25-12-17/h3-9,11-12,18-19H,10,13H2,1-2H3,(H,24,25)(H,26,27,29)/t18-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | WIUYFJQWJMBTCE-MOPGFXCFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3sc4cc(ccc4n3)c5c[nH]nc5 |
| SMILES | CACTVS | 3.385 | CN(C)Cc1ccc(cc1)[CH]2C[CH]2C(=O)Nc3sc4cc(ccc4n3)c5c[nH]nc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CN(C)Cc1ccc(cc1)[C@H]2C[C@@H]2C(=O)Nc3nc4ccc(cc4s3)c5c[nH]nc5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CN(C)Cc1ccc(cc1)C2CC2C(=O)Nc3nc4ccc(cc4s3)c5c[nH]nc5 |
