WYU
Summary
| Name: | (4S)-2-azanyl-4-methyl-4-[3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile |
| Formula: | C22 H26 N8 O S |
| Formal charge: | 0 |
| Formula weight: | 450.56 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-2-azanyl-4-methyl-4-[3-[2-[(2~{S})-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C22H26N8OS/c1-13-12-25-8-4-10-30(13)21-26-9-6-15(27-21)19-28-20(31-29-19)22(2)7-3-5-16-17(22)14(11-23)18(24)32-16/h6,9,13,25H,3-5,7-8,10,12,24H2,1-2H3/t13-,22-/m0/s1 |
| InChIKey | InChI | 1.06 | ITTALXOYNGAVCQ-XMHCIUCPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CNCCCN1c2nccc(n2)c3noc(n3)[C@@]4(C)CCCc5sc(N)c(C#N)c45 |
| SMILES | CACTVS | 3.385 | C[CH]1CNCCCN1c2nccc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CNCCCN1c2nccc(n2)c3nc(on3)[C@]4(CCCc5c4c(c(s5)N)C#N)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CNCCCN1c2nccc(n2)c3nc(on3)C4(CCCc5c4c(c(s5)N)C#N)C |
