2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole

C20H22FN5S — CID 56574520

IUPAC2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESFc1ccc(-c2cn3nc(N4CCN(C5C=CCCC5)CC4)sc3n2)cc1
InChIInChI=1S/C20H22FN5S/c21-16-8-6-15(7-9-16)18-14-26-19(22-18)27-20(23-26)25-12-10-24(11-13-25)17-4-2-1-3-5-17/h2,4,6-9,14,17H,1,3,5,10-13H2
InChIKeyQWWAIVJJFRYIET-UHFFFAOYSA-N
MW383.50 g/mol
LogP3.83
Rot. Bonds3

About 2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole

2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 56574520) has the molecular formula C20H22FN5S and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID56574520
Molecular FormulaC20H22FN5S
Molecular Weight383.50 g/mol
Exact Mass383.16
IUPAC Name2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESFc1ccc(-c2cn3nc(N4CCN(C5C=CCCC5)CC4)sc3n2)cc1
InChIInChI=1S/C20H22FN5S/c21-16-8-6-15(7-9-16)18-14-26-19(22-18)27-20(23-26)25-12-10-24(11-13-25)17-4-2-1-3-5-17/h2,4,6-9,14,17H,1,3,5,10-13H2
InChIKeyQWWAIVJJFRYIET-UHFFFAOYSA-N
XLogP3.83
TPSA36.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole (CID 56574520) is 2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole is Fc1ccc(-c2cn3nc(N4CCN(C5C=CCCC5)CC4)sc3n2)cc1.
What is the InChIKey of 2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is QWWAIVJJFRYIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5S/c21-16-8-6-15(7-9-16)18-14-26-19(22-18)27-20(23-26)25-12-10-24(11-13-25)17-4-2-1-3-5-17/h2,4,6-9,14,17H,1,3,5,10-13H2.
What are the key properties of 2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole?
2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 383.50 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohex-2-en-1-ylpiperazin-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 56574520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).