1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone

C26H35FN6OS — CID 50825900

IUPAC1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone
SMILESCC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CCN(C(=O)CC4CCCCC4)CC3)nn12
InChIInChI=1S/C26H35FN6OS/c1-26(2,3)29-23-22(19-9-11-20(27)12-10-19)28-24-33(23)30-25(35-24)32-15-13-31(14-16-32)21(34)17-18-7-5-4-6-8-18/h9-12,18,29H,4-8,13-17H2,1-3H3
InChIKeyVDGQIYYSVDCEAF-UHFFFAOYSA-N
MW498.67 g/mol
LogP5.43
Rot. Bonds5

About 1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone

1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone (PubChem CID 50825900) has the molecular formula C26H35FN6OS and a molecular weight of 498.67 g/mol. Its IUPAC name is 1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone
PubChem CID50825900
Molecular FormulaC26H35FN6OS
Molecular Weight498.67 g/mol
Exact Mass498.26
IUPAC Name1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone
SMILESCC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CCN(C(=O)CC4CCCCC4)CC3)nn12
InChIInChI=1S/C26H35FN6OS/c1-26(2,3)29-23-22(19-9-11-20(27)12-10-19)28-24-33(23)30-25(35-24)32-15-13-31(14-16-32)21(34)17-18-7-5-4-6-8-18/h9-12,18,29H,4-8,13-17H2,1-3H3
InChIKeyVDGQIYYSVDCEAF-UHFFFAOYSA-N
XLogP5.43
TPSA65.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone (CID 50825900) is 1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone is CC(C)(C)Nc1c(-c2ccc(F)cc2)nc2sc(N3CCN(C(=O)CC4CCCCC4)CC3)nn12.
What is the InChIKey of 1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone?
The InChIKey is VDGQIYYSVDCEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6OS/c1-26(2,3)29-23-22(19-9-11-20(27)12-10-19)28-24-33(23)30-25(35-24)32-15-13-31(14-16-32)21(34)17-18-7-5-4-6-8-18/h9-12,18,29H,4-8,13-17H2,1-3H3.
What are the key properties of 1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone?
1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone has a molecular weight of 498.67 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 50825900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).