3-{2-[3-[2-(2-Chloro-4-fluoro-benzyloxy)-ethyl]-3-(trans-4-methyl-cyclohexyl)-ureido]-thiazol-5-ylsulfanyl}-2,2-dimethyl-propionic acid (HCID 24988936)

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Basic information

Standard SMILES: CC1CCC(N(CCOCc2ccc(F)cc2Cl)C(=O)Nc2ncc(SCC(C)(C)C(=O)O)s2)CC1
InChIKey: DHAWAIDERIEARS-UHFFFAOYSA-N
Molecular formula: C25H33ClFN3O4S2
Average molar mass: 558.1 g/mol
Monoisotopic mass: 557.1585047

Names & identifiers

Preferred name: 3-{2-[3-[2-(2-Chloro-4-fluoro-benzyloxy)-ethyl]-3-(trans-4-methyl-cyclohexyl)-ureido]-thiazol-5-ylsulfanyl}-2,2-dimethyl-propionic acid
IUPAC: 3-[[2-[[2-[(2-chloro-4-fluorophenyl)methoxy]ethyl-(4-methylcyclohexyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]-2,2-dimethylpropanoic acid

Names & synonyms

SCHEMBL2656153SCHEMBL2656154DHAWAIDERIEARS-RUCARUNLSA-N3-{2-[3-[2-(2-Chloro-4-fluoro-benzyloxy)-ethyl]-3-(trans-4-methyl-cyclohexyl)-ureido]-thiazol-5-ylsulfanyl}-2,2-dimethyl-propionic acid

Database identifiers

PubChem CID: 24988936

Properties

Computed structural properties

XLogP: 5.9
Topological polar surface area: 145 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 11
Heavy atoms: 36
Formal charge: 0
Complexity: 729

Related reactions

1 records

New reaction record

HRID 1537756As productTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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