2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C25H35FN4O2 — CID 74419204

IUPAC2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)c1cc(CC2CNCCC2CC(=O)N2CCN(c3ccc(F)cc3)CC2)no1
InChIInChI=1S/C25H35FN4O2/c1-25(2,3)23-16-21(28-32-23)14-19-17-27-9-8-18(19)15-24(31)30-12-10-29(11-13-30)22-6-4-20(26)5-7-22/h4-7,16,18-19,27H,8-15,17H2,1-3H3
InChIKeyXJKCLPIEIKTWIM-UHFFFAOYSA-N
MW442.58 g/mol
LogP3.62
Rot. Bonds5

About 2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 74419204) has the molecular formula C25H35FN4O2 and a molecular weight of 442.58 g/mol. Its IUPAC name is 2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID74419204
Molecular FormulaC25H35FN4O2
Molecular Weight442.58 g/mol
Exact Mass442.27
IUPAC Name2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESCC(C)(C)c1cc(CC2CNCCC2CC(=O)N2CCN(c3ccc(F)cc3)CC2)no1
InChIInChI=1S/C25H35FN4O2/c1-25(2,3)23-16-21(28-32-23)14-19-17-27-9-8-18(19)15-24(31)30-12-10-29(11-13-30)22-6-4-20(26)5-7-22/h4-7,16,18-19,27H,8-15,17H2,1-3H3
InChIKeyXJKCLPIEIKTWIM-UHFFFAOYSA-N
XLogP3.62
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 74734782
1-(4-acetylpiperazin-1-yl)-2-[(3R,4R)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 162874779
2-[3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 74734822
2-[(3R,4S)-3-[[5-[(4-phenylpiperazin-1-yl)methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 25314198
1-(4-benzylpiperazin-1-yl)-2-[3-[[5-(4-tert-butylphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 74506307
1-(4-methylpiperazin-1-yl)-2-[(3R,4S)-3-[[5-(phenylsulfanylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 26743108
3-[[4-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]methyl]-1,2-oxazole-5-carboxylic acid
CID 74505751
2-[(3S,4S)-3-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(4-benzylpiperidin-1-yl)ethanone
CID 163134296
3-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 64685927
1-(4-benzylpiperidin-1-yl)-2-[(3R,4S)-3-[[5-(morpholin-4-ylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]ethanone
CID 26743352
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-1-methylpyrazolidine-3,5-dione
CID 110703473

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 74419204) is 2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is CC(C)(C)c1cc(CC2CNCCC2CC(=O)N2CCN(c3ccc(F)cc3)CC2)no1.
What is the InChIKey of 2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is XJKCLPIEIKTWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O2/c1-25(2,3)23-16-21(28-32-23)14-19-17-27-9-8-18(19)15-24(31)30-12-10-29(11-13-30)22-6-4-20(26)5-7-22/h4-7,16,18-19,27H,8-15,17H2,1-3H3.
What are the key properties of 2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 442.58 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-tert-butyl-1,2-oxazol-3-yl)methyl]piperidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 74419204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).