1KY
Summary
| Name: | 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one |
| Formula: | C24 H27 N3 O7 S2 |
| Formal charge: | 0 |
| Formula weight: | 533.617 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-({(1S,5R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-2-oxo-3,9-diazabicyclo[3.3.1]non-9-yl}sulfonyl)-1,3-benzothiazol-2(3H)-one |
| OpenEye OEToolkits | 1.7.6 | 6-[[(1R,5S,9R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-4-oxidanylidene-3,9-diazabicyclo[3.3.1]nonan-9-yl]sulfonyl]-3H-1,3-benzothiazol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2N(CCOc1ccc(OC)c(OC)c1)CC3N(C2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5 |
| InChI | InChI | 1.03 | InChI=1S/C24H27N3O7S2/c1-32-20-9-6-16(12-21(20)33-2)34-11-10-26-14-15-4-3-5-19(23(26)28)27(15)36(30,31)17-7-8-18-22(13-17)35-24(29)25-18/h6-9,12-13,15,19H,3-5,10-11,14H2,1-2H3,(H,25,29)/t15-,19+/m1/s1 |
| InChIKey | InChI | 1.03 | VTROBZZFTVMDIJ-BEFAXECRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(OCCN2C[C@H]3CCC[C@H](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC |
| SMILES | CACTVS | 3.370 | COc1ccc(OCCN2C[CH]3CCC[CH](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)cc1OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1OC)OCCN2C[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=O)c4ccc5c(c4)SC(=O)N5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1OC)OCCN2CC3CCCC(C2=O)N3S(=O)(=O)c4ccc5c(c4)SC(=O)N5 |
