4-[5-cyclohexylsulfanyl-4-[(5-oxidanyl-2-adamantyl)carbamoyl]pyrazol-1-yl]benzoic acid

Systemtic Name: 4-[5-cyclohexylsulfanyl-4-[(5-oxidanyl-2-adamantyl)carbamoyl]pyrazol-1-yl]benzoic acid Openeye Name: 4-[5-cyclohexylsulfanyl-4-[(5-hydroxy-2-adamantyl)carbamoyl]pyrazol-1-yl]benzoic acid CAS Name: 4-[5-(cyclohexylthio)-4-[[(5-hydroxy-2-adamantyl)amino]-oxomethyl]-1-pyrazolyl]benzoic acid IUPAC Name: 4-[5-cyclohexylsulfanyl-4-[(5-hydroxy-2-adamantyl)carbamoyl]pyrazol-1-yl]benzoic acid Traditional Name: 4-[5-(cyclohexylthio)-4-[(5-hydroxy-2-adamantyl)carbamoyl]pyrazol-1-yl]benzoic acid Formula: C27H33N3O4S MolecularWeight: 495.63362

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)SC2=C(C=NN2C3=CC=C(C=C3)C(=O)O)C(=O)NC4C5CC6CC4CC(C6)(C5)O

Isomeric SMILES

C1CCC(CC1)SC2=C(C=NN2C3=CC=C(C=C3)C(=O)O)C(=O)NC4C5CC6CC4CC(C6)(C5)O

InChI

InChI=1S/C27H33N3O4S/c31-24(29-23-18-10-16-11-19(23)14-27(34,12-16)13-18)22-15-28-30(20-8-6-17(7-9-20)26(32)33)25(22)35-21-4-2-1-3-5-21/h6-9,15-16,18-19,21,23,34H,1-5,10-14H2,(H,29,31)(H,32,33)