XR8
Summary
| Name: | 5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide |
| Formula: | C28 H34 N4 O S |
| Formal charge: | 0 |
| Formula weight: | 474.661 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide |
| OpenEye OEToolkits | 2.0.7 | 5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]phenyl]ethyl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(NC(c1cc(ccc1C)NC2CNC2)=O)c5cc(c3sc(cc3)CN4CCCC4)ccc5 |
| InChI | InChI | 1.03 | InChI=1S/C28H34N4OS/c1-19-8-9-23(31-24-16-29-17-24)15-26(19)28(33)30-20(2)21-6-5-7-22(14-21)27-11-10-25(34-27)18-32-12-3-4-13-32/h5-11,14-15,20,24,29,31H,3-4,12-13,16-18H2,1-2H3,(H,30,33)/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | ZTKSBNLNPMUGBL-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN5CCCC5)cc4 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)c1cc(NC2CNC2)ccc1C)c3cccc(c3)c4sc(CN5CCCC5)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C(=O)N[C@H](C)c2cccc(c2)c3ccc(s3)CN4CCCC4)NC5CNC5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1C(=O)NC(C)c2cccc(c2)c3ccc(s3)CN4CCCC4)NC5CNC5 |
