1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol

C26H33FN4O3 — CID 22064195

IUPAC1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
SMILESCC(C)(C)c1ccc(-c2nc(CN3CCN(CC(O)COc4ccccc4F)CC3)no2)cc1
InChIInChI=1S/C26H33FN4O3/c1-26(2,3)20-10-8-19(9-11-20)25-28-24(29-34-25)17-31-14-12-30(13-15-31)16-21(32)18-33-23-7-5-4-6-22(23)27/h4-11,21,32H,12-18H2,1-3H3
InChIKeyIHRSWFQDIGMIOU-UHFFFAOYSA-N
MW468.57 g/mol
LogP3.73
Rot. Bonds8

About 1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol

1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol (PubChem CID 22064195) has the molecular formula C26H33FN4O3 and a molecular weight of 468.57 g/mol. Its IUPAC name is 1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
PubChem CID22064195
Molecular FormulaC26H33FN4O3
Molecular Weight468.57 g/mol
Exact Mass468.25
IUPAC Name1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
SMILESCC(C)(C)c1ccc(-c2nc(CN3CCN(CC(O)COc4ccccc4F)CC3)no2)cc1
InChIInChI=1S/C26H33FN4O3/c1-26(2,3)20-10-8-19(9-11-20)25-28-24(29-34-25)17-31-14-12-30(13-15-31)16-21(32)18-33-23-7-5-4-6-22(23)27/h4-11,21,32H,12-18H2,1-3H3
InChIKeyIHRSWFQDIGMIOU-UHFFFAOYSA-N
XLogP3.73
TPSA74.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-methoxyphenoxy)-3-[4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-2-ol
CID 22064257
(2R)-1-[4-[[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 10323032
1-(2-fluorophenoxy)-3-(4-methylpiperidin-1-yl)propan-2-ol;hydrochloride
CID 45126222
1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 50755604
(2R)-1-(2-fluorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1033127
1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770611
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
CID 2867039
1-[4-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]-3-phenoxypropan-2-ol
CID 86895568
(3S)-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93014315
2-ethyl-1-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]hexan-1-one
CID 42691847
1-(2-tert-butylphenoxy)-3-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]propan-2-ol
CID 42884551
(2R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-fluorophenoxy)propan-2-ol
CID 27044185

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
The IUPAC name of 1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol (CID 22064195) is 1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol is CC(C)(C)c1ccc(-c2nc(CN3CCN(CC(O)COc4ccccc4F)CC3)no2)cc1.
What is the InChIKey of 1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
The InChIKey is IHRSWFQDIGMIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3/c1-26(2,3)20-10-8-19(9-11-20)25-28-24(29-34-25)17-31-14-12-30(13-15-31)16-21(32)18-33-23-7-5-4-6-22(23)27/h4-11,21,32H,12-18H2,1-3H3.
What are the key properties of 1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol?
1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol has a molecular weight of 468.57 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(4-tert-butylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-3-(2-fluorophenoxy)propan-2-ol is sourced from PubChem (CID 22064195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).