5-(4,4-Dimethyl-cyclohex-1-enyl)-3-[(trans-4-methyl-cyclohexanecarbonyl)-(4-[1,2,4]triazol-1-yl-cyclohexyl)-amino]-thiophene-2-carboxylic acid methyl ester (HCID 57795492)

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Basic information

Standard SMILES: COC(=O)c1sc(C2=CCC(C)(C)CC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(n2cncn2)CC1
InChIKey: SDBPCUBBQPSQIX-UHFFFAOYSA-N
Molecular formula: C30H42N4O3S
Average molar mass: 538.7 g/mol

Names & identifiers

Preferred name: 5-(4,4-Dimethyl-cyclohex-1-enyl)-3-[(trans-4-methyl-cyclohexanecarbonyl)-(4-[1,2,4]triazol-1-yl-cyclohexyl)-amino]-thiophene-2-carboxylic acid methyl ester
IUPAC: methyl 5-(4,4-dimethylcyclohexen-1-yl)-3-[(4-methylcyclohexanecarbonyl)-[4-(1,2,4-triazol-1-yl)cyclohexyl]amino]thiophene-2-carboxylate

Names & synonyms

SCHEMBL2105870SCHEMBL2105871SDBPCUBBQPSQIX-LMKRUTEGSA-N5-(4,4-Dimethyl-cyclohex-1-enyl)-3-[(trans-4-methyl-cyclohexanecarbonyl)-(4-[1,2,4]triazol-1-yl-cyclohexyl)-amino]-thiophene-2-carboxylic acid methyl ester

Database identifiers

PubChem CID: 57795492

Properties

Computed structural properties

XLogP: 6.9
Topological polar surface area: 106 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 7
Heavy atoms: 38
Formal charge: 0
Complexity: 879

Related reactions

2 records

New reaction record

HRID 683729As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 939823As productValidation data from https://doi.org/10.1039/C8SC04228D

Compound notes

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