2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole

C21H20FN3O5S — CID 121069563

IUPAC2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIInChI=1S/C21H20FN3O5S/c22-17-6-3-14(4-7-17)12-31(26,27)25-9-1-2-16(11-25)21-24-23-20(30-21)15-5-8-18-19(10-15)29-13-28-18/h3-8,10,16H,1-2,9,11-13H2
InChIKeyUPLYCSXQHWHYKX-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.31
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole

2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole (PubChem CID 121069563) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole
PubChem CID121069563
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole
SMILESO=S(=O)(Cc1ccc(F)cc1)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIInChI=1S/C21H20FN3O5S/c22-17-6-3-14(4-7-17)12-31(26,27)25-9-1-2-16(11-25)21-24-23-20(30-21)15-5-8-18-19(10-15)29-13-28-18/h3-8,10,16H,1-2,9,11-13H2
InChIKeyUPLYCSXQHWHYKX-UHFFFAOYSA-N
XLogP3.31
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole with MolForge

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Related Compounds

(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 51696692
2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
CID 51696662
1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 51895990
methyl 3-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 121069566
1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 121069011
2-[1-(2,6-difluorophenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069644
2-(4-fluorophenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
CID 121069600
2-[1-[(3-methylphenyl)methylsulfonyl]piperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 121069594
1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 121068948
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069649
5-[(3S)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 1453789
5-[(3R)-1-benzylsulfonylpiperidin-3-yl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 1453786

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole (CID 121069563) is 2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole is O=S(=O)(Cc1ccc(F)cc1)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is UPLYCSXQHWHYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c22-17-6-3-14(4-7-17)12-31(26,27)25-9-1-2-16(11-25)21-24-23-20(30-21)15-5-8-18-19(10-15)29-13-28-18/h3-8,10,16H,1-2,9,11-13H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 445.47 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 121069563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).