2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole

C21H22FN3O5S — CID 99963554

IUPAC2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccccc4F)o3)C2)cc1OC
InChIInChI=1S/C21H22FN3O5S/c1-28-18-10-9-15(12-19(18)29-2)31(26,27)25-11-5-6-14(13-25)20-23-24-21(30-20)16-7-3-4-8-17(16)22/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3/t14-/m0/s1
InChIKeyYARTTXRGELTNEM-AWEZNQCLSA-N
MW447.49 g/mol
LogP3.46
Rot. Bonds6

About 2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole

2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 99963554) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
PubChem CID99963554
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccccc4F)o3)C2)cc1OC
InChIInChI=1S/C21H22FN3O5S/c1-28-18-10-9-15(12-19(18)29-2)31(26,27)25-11-5-6-14(13-25)20-23-24-21(30-20)16-7-3-4-8-17(16)22/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3/t14-/m0/s1
InChIKeyYARTTXRGELTNEM-AWEZNQCLSA-N
XLogP3.46
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 132672869
2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 132675747
2-[(3S)-1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 99963762
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 132675743
(3,4-dimethoxyphenyl)-[(3S)-3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
CID 51137765
2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 121069570
N-[2-methoxy-5-[(3S)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 99963709
3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbaldehyde
CID 132649682
2-[1-(4-cyclohexylphenyl)sulfonylpiperidin-4-yl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 20867361
2-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 132944448
2-[1-(2,5-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 132675744
1-[3-[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
CID 132650199

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole (CID 99963554) is 2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole is COc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccccc4F)o3)C2)cc1OC.
What is the InChIKey of 2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is YARTTXRGELTNEM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-28-18-10-9-15(12-19(18)29-2)31(26,27)25-11-5-6-14(13-25)20-23-24-21(30-20)16-7-3-4-8-17(16)22/h3-4,7-10,12,14H,5-6,11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole?
2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 447.49 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(2-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 99963554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).