2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid dihydrate

Systemtic Name: 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid dihydrate Openeye Name: 2-[[N'-cyclohexyl-N-(2-methyl-4-quinolyl)carbamimidoyl]amino]thiazole-5-carboxylic acid dihydrate CAS Name: 2-[[cyclohexylimino-[(2-methyl-4-quinolinyl)amino]methyl]amino]-5-thiazolecarboxylic acid dihydrate IUPAC Name: 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-5-carboxylic acid dihydrate Traditional Name: 2-[[N'-cyclohexyl-N-(2-methyl-4-quinolyl)amidino]amino]thiazole-5-carboxylic acid dihydrate Formula: C21H27N5O4S MolecularWeight: 445.53518

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCCC3)NC4=NC=C(S4)C(=O)O.O.O

Isomeric SMILES

CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCCC3)NC4=NC=C(S4)C(=O)O.O.O

InChI

InChI=1S/C21H23N5O2S.2H2O/c1-13-11-17(15-9-5-6-10-16(15)23-13)25-20(24-14-7-3-2-4-8-14)26-21-22-12-18(29-21)19(27)28;;/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,27,28)(H2,22,23,24,25,26);2*1H2