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

C21H25N3OS — CID 39198215

IUPAC2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCCc1ccc(-c2nc3sc(CCC4CCCCC4)nn3c2C=O)cc1
InChIInChI=1S/C21H25N3OS/c1-2-15-8-11-17(12-9-15)20-18(14-25)24-21(22-20)26-19(23-24)13-10-16-6-4-3-5-7-16/h8-9,11-12,14,16H,2-7,10,13H2,1H3
InChIKeyBDMFEKKWBHYLCU-UHFFFAOYSA-N
MW367.52 g/mol
LogP5.35
Rot. Bonds6

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

2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (PubChem CID 39198215) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
PubChem CID39198215
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde
SMILESCCc1ccc(-c2nc3sc(CCC4CCCCC4)nn3c2C=O)cc1
InChIInChI=1S/C21H25N3OS/c1-2-15-8-11-17(12-9-15)20-18(14-25)24-21(22-20)26-19(23-24)13-10-16-6-4-3-5-7-16/h8-9,11-12,14,16H,2-7,10,13H2,1H3
InChIKeyBDMFEKKWBHYLCU-UHFFFAOYSA-N
XLogP5.35
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 55.35
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-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The IUPAC name of 2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde (CID 39198215) is 2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde.
What is the SMILES notation for 2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The canonical SMILES for 2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is CCc1ccc(-c2nc3sc(CCC4CCCCC4)nn3c2C=O)cc1.
What is the InChIKey of 2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
The InChIKey is BDMFEKKWBHYLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-2-15-8-11-17(12-9-15)20-18(14-25)24-21(22-20)26-19(23-24)13-10-16-6-4-3-5-7-16/h8-9,11-12,14,16H,2-7,10,13H2,1H3.
What are the key properties of 2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde?
2-(2-cyclohexylethyl)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde has a molecular weight of 367.52 g/mol, XLogP of 5.35, 6 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-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazole-5-carbaldehyde is sourced from PubChem (CID 39198215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).