[5-(5-{1-[4-(methylsulfonyl)phenyl]-2-(tetrahydro-2H-pyran-4-yl)ethyl}-1H-pyrrol-2-yl)-1,3,4-thiadiazol-2-yl]methanol

HCID 136166648

Notes Reactions

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Basic information

Standard SMILES: CS(=O)(=O)c1ccc(C(CC2CCOCC2)c2ccc(-c3nnc(CO)s3)[nH]2)cc1
InChIKey: MGRVRAXDILBTHS-UHFFFAOYSA-N
Molecular formula: C21H25N3O4S2
Average molar mass: 447.6 g/mol

Names & identifiers

Preferred name: [5-(5-{1-[4-(methylsulfonyl)phenyl]-2-(tetrahydro-2H-pyran-4-yl)ethyl}-1H-pyrrol-2-yl)-1,3,4-thiadiazol-2-yl]methanol
IUPAC: [5-[5-[1-(4-methylsulfonylphenyl)-2-(oxan-4-yl)ethyl]-1H-pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]methanol

Names & synonyms

SCHEMBL2896510MGRVRAXDILBTHS-UHFFFAOYSA-N[5-(5-{1-[4-(methylsulfonyl)phenyl]-2-(tetrahydro-2H-pyran-4-yl)ethyl}-1H-pyrrol-2-yl)-1,3,4-thiadiazol-2-yl]methanol

Database identifiers

PubChem CID: 136166648

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 142 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 7
Heavy atoms: 30
Formal charge: 0
Complexity: 645

Related reactions

3 records

New reaction record

HRID 1882101As productuspto-grants-2012_11

HRID 1882102As reactantuspto-grants-2012_11

HRID 2343383As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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