5-(4,4-Dimethyl-cyclohex-1-enyl)-3-(4-[1,2,4]triazol-1-yl-cyclohexylamino)thiophene-2-carboxylic acid methyl ester

HCID 57795476

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

Related reactions

5 records

Compound notes

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