A1B9P
Summary
| Name: | N-[5-(3-{(5M)-5-[3-(aminomethyl)phenyl]-1,3-thiazol-2-yl}azetidine-1-carbonyl)thiophen-2-yl]-L-prolinamide |
| Formula: | C23 H25 N5 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 467.607 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[5-(3-{(5M)-5-[3-(aminomethyl)phenyl]-1,3-thiazol-2-yl}azetidine-1-carbonyl)thiophen-2-yl]-L-prolinamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-~{N}-[5-[3-[5-[3-(aminomethyl)phenyl]-1,3-thiazol-2-yl]azetidin-1-yl]carbonylthiophen-2-yl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(Nc1ccc(s1)C(=O)N1CC(C1)c1ncc(s1)c1cccc(CN)c1)C1CCCN1 |
| InChI | InChI | 1.06 | InChI=1S/C23H25N5O2S2/c24-10-14-3-1-4-15(9-14)19-11-26-22(32-19)16-12-28(13-16)23(30)18-6-7-20(31-18)27-21(29)17-5-2-8-25-17/h1,3-4,6-7,9,11,16-17,25H,2,5,8,10,12-13,24H2,(H,27,29)/t17-/m0/s1 |
| InChIKey | InChI | 1.06 | MRRQDRDTECCGMC-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCc1cccc(c1)c2sc(nc2)C3CN(C3)C(=O)c4sc(NC(=O)[C@@H]5CCCN5)cc4 |
| SMILES | CACTVS | 3.385 | NCc1cccc(c1)c2sc(nc2)C3CN(C3)C(=O)c4sc(NC(=O)[CH]5CCCN5)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(cc(c1)c2cnc(s2)C3CN(C3)C(=O)c4ccc(s4)NC(=O)[C@@H]5CCCN5)CN |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(cc(c1)c2cnc(s2)C3CN(C3)C(=O)c4ccc(s4)NC(=O)C5CCCN5)CN |
