6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one

C23H24FN3O3 — CID 91318020

IUPAC6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C3=CC(CCN4CCC(c5ccc(F)cc5)CC4)ON3)cc2o1
InChIInChI=1S/C23H24FN3O3/c24-18-4-1-15(2-5-18)16-7-10-27(11-8-16)12-9-19-14-21(26-30-19)17-3-6-20-22(13-17)29-23(28)25-20/h1-6,13-14,16,19,26H,7-12H2,(H,25,28)
InChIKeyXNJSJIIDZHYZQQ-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.77
Rot. Bonds5

About 6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one

6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 91318020) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one
PubChem CID91318020
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(C3=CC(CCN4CCC(c5ccc(F)cc5)CC4)ON3)cc2o1
InChIInChI=1S/C23H24FN3O3/c24-18-4-1-15(2-5-18)16-7-10-27(11-8-16)12-9-19-14-21(26-30-19)17-3-6-20-22(13-17)29-23(28)25-20/h1-6,13-14,16,19,26H,7-12H2,(H,25,28)
InChIKeyXNJSJIIDZHYZQQ-UHFFFAOYSA-N
XLogP3.77
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(2-aminoethyl)piperidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 116962874
5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2H-1,2-oxazole-5-carboxylic acid
CID 91101322
6-[4-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-2-yl]-3H-1,3-benzoxazol-2-one
CID 142134724
6-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4,5-dihydro-1,3-thiazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 18002817
6-[4-[4-(2,4,6-trifluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one
CID 22669095
4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 46914883
6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one
CID 129280538
(E)-but-2-ene-2-thiol;6-[4-[3-(4-fluorophenyl)propylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one
CID 142099367
3-[4-(4-fluorophenyl)piperidin-1-yl]propan-1-amine;dihydrochloride
CID 18326605
6-[(cyclopropylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 82491853
6-[4-[4-(3,4-difluorophenyl)butylamino]cyclohexyl]-3H-1,3-benzoxazol-2-one
CID 22669084
6-cyclohexyl-3H-1,3-benzoxazol-2-one;3-(4-fluorophenyl)-N-(furan-3-ylmethyl)propan-1-amine;hydrogen peroxide
CID 142099418

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one (CID 91318020) is 6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(C3=CC(CCN4CCC(c5ccc(F)cc5)CC4)ON3)cc2o1.
What is the InChIKey of 6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one?
The InChIKey is XNJSJIIDZHYZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-18-4-1-15(2-5-18)16-7-10-27(11-8-16)12-9-19-14-21(26-30-19)17-3-6-20-22(13-17)29-23(28)25-20/h1-6,13-14,16,19,26H,7-12H2,(H,25,28).
What are the key properties of 6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one?
6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 409.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-[4-(4-fluorophenyl)piperidin-1-yl]ethyl]-2,5-dihydro-1,2-oxazol-3-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 91318020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).