[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate

C22H22FN3O5S — CID 41079120

IUPAC[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C22H22FN3O5S/c1-15(20-24-25-21(31-20)16-8-10-18(23)11-9-16)30-22(27)17-6-5-7-19(14-17)32(28,29)26-12-3-2-4-13-26/h5-11,14-15H,2-4,12-13H2,1H3/t15-/m0/s1
InChIKeyHHUIQCJLFIVXQT-HNNXBMFYSA-N
MW459.50 g/mol
LogP3.97
Rot. Bonds6

About [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate

[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate (PubChem CID 41079120) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate
PubChem CID41079120
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate
SMILESC[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1nnc(-c2ccc(F)cc2)o1
InChIInChI=1S/C22H22FN3O5S/c1-15(20-24-25-21(31-20)16-8-10-18(23)11-9-16)30-22(27)17-6-5-7-19(14-17)32(28,29)26-12-3-2-4-13-26/h5-11,14-15H,2-4,12-13H2,1H3/t15-/m0/s1
InChIKeyHHUIQCJLFIVXQT-HNNXBMFYSA-N
XLogP3.97
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 55384454
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 1-methyl-4-pyrrolidin-1-ylsulfonylpyrrole-2-carboxylate
CID 38525294
[(1S)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-sulfamoylbenzoate
CID 51928841
[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981410
[(2S)-1-amino-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511102
1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16521705
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
CID 9198579
[(2R)-1-oxo-1-phenylpropan-2-yl] 3-(azepan-1-ylsulfonyl)benzoate
CID 30825365
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-chlorobenzoate
CID 9412590
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 55483683
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 55390032
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449963

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate (CID 41079120) is [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate is C[C@H](OC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1)c1nnc(-c2ccc(F)cc2)o1.
What is the InChIKey of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is HHUIQCJLFIVXQT-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-15(20-24-25-21(31-20)16-8-10-18(23)11-9-16)30-22(27)17-6-5-7-19(14-17)32(28,29)26-12-3-2-4-13-26/h5-11,14-15H,2-4,12-13H2,1H3/t15-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate?
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 459.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 41079120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).