XH0
Summary
| Name: | 2-{(R)-2-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]ethanesulfinyl}-1,3-thiazole-5-sulfonamide |
| Formula: | C23 H28 F3 N7 O4 S3 |
| Formal charge: | 0 |
| Formula weight: | 619.703 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{(R)-2-[1-(3-{2-[(5-methyl-2H-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl}propanoyl)piperidin-4-yl]ethanesulfinyl}-1,3-thiazole-5-sulfonamide |
| OpenEye OEToolkits | 2.0.7 | 2-[(~{R})-2-[1-[3-[2-[(5-methyl-1,2,3,4-tetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]ethylsulfinyl]-1,3-thiazole-5-sulfonamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(N)(=O)c1cnc(s1)S(=O)CCC1CCN(CC1)C(=O)CCc1ccc(cc1Cn1nc(C)nn1)C(F)(F)F |
| InChI | InChI | 1.06 | InChI=1S/C23H28F3N7O4S3/c1-15-29-31-33(30-15)14-18-12-19(23(24,25)26)4-2-17(18)3-5-20(34)32-9-6-16(7-10-32)8-11-39(35)22-28-13-21(38-22)40(27,36)37/h2,4,12-13,16H,3,5-11,14H2,1H3,(H2,27,36,37)/t39-/m1/s1 |
| InChIKey | InChI | 1.06 | FMZIUIFYMJWAEE-LDLOPFEMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)CC[S@@](=O)c4sc(cn4)[S](N)(=O)=O)C(F)(F)F)n1 |
| SMILES | CACTVS | 3.385 | Cc1nnn(Cc2cc(ccc2CCC(=O)N3CCC(CC3)CC[S](=O)c4sc(cn4)[S](N)(=O)=O)C(F)(F)F)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CC[S@@](=O)c4ncc(s4)S(=O)(=O)N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nnn(n1)Cc2cc(ccc2CCC(=O)N3CCC(CC3)CCS(=O)c4ncc(s4)S(=O)(=O)N)C(F)(F)F |
