[3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxidanylidene-1,3-diazinan-4-yl] 4-bromanylbenzoate

Systemtic Name: [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxidanylidene-1,3-diazinan-4-yl] 4-bromanylbenzoate Openeye Name: [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-hexahydropyrimidin-4-yl] 4-bromobenzoate CAS Name: 4-bromobenzoic acid [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] ester IUPAC Name: [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 4-bromobenzoate Traditional Name: 4-bromobenzoic acid [3-(5-cycloheptyl-1,3,4-thiadiazol-2-yl)-2-keto-1-methyl-hexahydropyrimidin-4-yl] ester Formula: C21H25BrN4O3S MolecularWeight: 493.4172

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1CCC(N(C1=O)C2=NN=C(S2)C3CCCCCC3)OC(=O)C4=CC=C(C=C4)Br

Isomeric SMILES

CN1CCC(N(C1=O)C2=NN=C(S2)C3CCCCCC3)OC(=O)C4=CC=C(C=C4)Br

InChI

InChI=1S/C21H25BrN4O3S/c1-25-13-12-17(29-19(27)15-8-10-16(22)11-9-15)26(21(25)28)20-24-23-18(30-20)14-6-4-2-3-5-7-14/h8-11,14,17H,2-7,12-13H2,1H3