Basic information
- Standard SMILES
COC(=O)c1sc(C2=CCC(C)(C)CC2)cc1NC1CCC(n2cncn2)CC1- InChIKey
TZUJJCSDLZTBCF-UHFFFAOYSA-N- Molecular formula
- C22H30N4O2S
- Average molar mass
- 414.6 g/mol
- Monoisotopic mass
- 414.20894739
Names & identifiers
- Preferred name
- 5-(4,4-Dimethyl-cyclohex-1-enyl)-3-(4-[1,2,4]triazol-1-yl-cyclohexylamino)thiophene-2-carboxylic acid methyl ester
- IUPAC
- methyl 5-(4,4-dimethylcyclohexen-1-yl)-3-[[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate
Names & synonyms
SCHEMBL2105670SCHEMBL2106856TZUJJCSDLZTBCF-QAQDUYKDSA-NTZUJJCSDLZTBCF-UHFFFAOYSA-N5-(4,4-Dimethyl-cyclohex-1-enyl)-3-(4-[1,2,4]triazol-1-yl-cyclohexylamino) thiophene-2-carboxylic acid methyl ester5-(4,4-Dimethyl-cyclohex-1-enyl)-3-(4-[1,2,4]triazol-1-yl-cyclohexylamino)thiophene-2-carboxylic acid methyl ester5-(4,4-Dimethyl-cyclohex-1-enyl)-3-(trans-4-[1,2,4]triazol-1-yl-cyclohexylamino)-thiophene-2-carboxylic acid methyl ester
Database identifiers
- PubChem CID
- 57795476
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 97.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 618
Related reactions
5 records
Compound notes
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