59M
Summary
Name: | 4-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine |
Formula: | C15 H14 F4 N6 S2 |
Formal charge: | 0 |
Formula weight: | 418.435 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-{4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine |
OpenEye OEToolkits | 1.9.2 | 4-[4-[5-(fluoranylmethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-[2,2,2-tris(fluoranyl)ethyl]thieno[2,3-d]pyrimidine |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c14c(c(ncn1)N2CCN(CC2)c3sc(nn3)CF)cc(CC(F)(F)F)s4 |
InChI | InChI | 1.03 | InChI=1S/C15H14F4N6S2/c16-7-11-22-23-14(27-11)25-3-1-24(2-4-25)12-10-5-9(6-15(17,18)19)26-13(10)21-8-20-12/h5,8H,1-4,6-7H2 |
InChIKey | InChI | 1.03 | CUBGJWXDIQEMAV-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | FCc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34 |
SMILES | CACTVS | 3.385 | FCc1sc(nn1)N2CCN(CC2)c3ncnc4sc(CC(F)(F)F)cc34 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)CF)CC(F)(F)F |
SMILES | OpenEye OEToolkits | 1.9.2 | c1c(sc2c1c(ncn2)N3CCN(CC3)c4nnc(s4)CF)CC(F)(F)F |