A1I4I
Summary
| Name: | (3~{R})-~{N}-(cyclopropylmethyl)-1-[6-[3-[5-(5-cyclopropylpyridin-3-yl)-1,3,4-thiadiazol-2-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine |
| Formula: | C27 H32 N6 O S |
| Formal charge: | 0 |
| Formula weight: | 488.648 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{R})-~{N}-(cyclopropylmethyl)-1-[6-[3-[5-(5-cyclopropylpyridin-3-yl)-1,3,4-thiadiazol-2-yl]oxetan-3-yl]pyridin-3-yl]piperidin-3-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H32N6OS/c1-2-22(29-11-18-3-4-18)15-33(9-1)23-7-8-24(30-14-23)27(16-34-17-27)26-32-31-25(35-26)21-10-20(12-28-13-21)19-5-6-19/h7-8,10,12-14,18-19,22,29H,1-6,9,11,15-17H2/t22-/m1/s1 |
| InChIKey | InChI | 1.06 | VNVWDHXSQRPHCU-JOCHJYFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C1C[C@H](CN(C1)c2ccc(nc2)C3(COC3)c4sc(nn4)c5cncc(c5)C6CC6)NCC7CC7 |
| SMILES | CACTVS | 3.385 | C1C[CH](CN(C1)c2ccc(nc2)C3(COC3)c4sc(nn4)c5cncc(c5)C6CC6)NCC7CC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1N2CCC[C@H](C2)NCC3CC3)C4(COC4)c5nnc(s5)c6cc(cnc6)C7CC7 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ncc1N2CCCC(C2)NCC3CC3)C4(COC4)c5nnc(s5)c6cc(cnc6)C7CC7 |
