2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

C19H20FN3OS — CID 39198217

IUPAC2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccc(F)cc2)nc2sc(CCC3CCCCC3)nn12
InChIInChI=1S/C19H20FN3OS/c20-15-9-7-14(8-10-15)18-16(12-24)23-19(21-18)25-17(22-23)11-6-13-4-2-1-3-5-13/h7-10,12-13H,1-6,11H2
InChIKeySQHTXKBUXWUKDZ-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.92
Rot. Bonds5

About 2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde

2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39198217) has the molecular formula C19H20FN3OS and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39198217
Molecular FormulaC19H20FN3OS
Molecular Weight357.45 g/mol
Exact Mass357.13
IUPAC Name2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESO=Cc1c(-c2ccc(F)cc2)nc2sc(CCC3CCCCC3)nn12
InChIInChI=1S/C19H20FN3OS/c20-15-9-7-14(8-10-15)18-16(12-24)23-19(21-18)25-17(22-23)11-6-13-4-2-1-3-5-13/h7-10,12-13H,1-6,11H2
InChIKeySQHTXKBUXWUKDZ-UHFFFAOYSA-N
XLogP4.92
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39198217) is 2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is O=Cc1c(-c2ccc(F)cc2)nc2sc(CCC3CCCCC3)nn12.
What is the InChIKey of 2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is SQHTXKBUXWUKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3OS/c20-15-9-7-14(8-10-15)18-16(12-24)23-19(21-18)25-17(22-23)11-6-13-4-2-1-3-5-13/h7-10,12-13H,1-6,11H2.
What are the key properties of 2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 357.45 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethyl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39198217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).