2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole

C22H23N3O5S — CID 51696662

IUPAC2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccc5c(c4)OCO5)o3)C2)cc1C
InChIInChI=1S/C22H23N3O5S/c1-14-5-7-18(10-15(14)2)31(26,27)25-9-3-4-17(12-25)22-24-23-21(30-22)16-6-8-19-20(11-16)29-13-28-19/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3/t17-/m0/s1
InChIKeyDHLZGIGGWSPPHO-KRWDZBQOSA-N
MW441.51 g/mol
LogP3.65
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole (PubChem CID 51696662) has the molecular formula C22H23N3O5S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
PubChem CID51696662
Molecular FormulaC22H23N3O5S
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccc5c(c4)OCO5)o3)C2)cc1C
InChIInChI=1S/C22H23N3O5S/c1-14-5-7-18(10-15(14)2)31(26,27)25-9-3-4-17(12-25)22-24-23-21(30-22)16-6-8-19-20(11-16)29-13-28-19/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3/t17-/m0/s1
InChIKeyDHLZGIGGWSPPHO-KRWDZBQOSA-N
XLogP3.65
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 121069566
2-(1,3-benzodioxol-5-yl)-5-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-3-yl]-1,3,4-oxadiazole
CID 121069563
2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 121069570
2-(4-fluorophenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
CID 121069600
2-[1-(3,4-dimethoxyphenyl)sulfonylpiperidin-3-yl]-5-(3-methoxyphenyl)-1,3,4-oxadiazole
CID 132675747
2-[1-(4-methoxy-3-methylphenyl)sulfonylpiperidin-3-yl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
CID 132672869
4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 121069034
2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 99963715
1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 51895990
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069649
N-[2-methoxy-5-[(3S)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 99963709
N-[4-[(3R)-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 99963727

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole (CID 51696662) is 2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole is Cc1ccc(S(=O)(=O)N2CCC[C@H](c3nnc(-c4ccc5c(c4)OCO5)o3)C2)cc1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is DHLZGIGGWSPPHO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N3O5S/c1-14-5-7-18(10-15(14)2)31(26,27)25-9-3-4-17(12-25)22-24-23-21(30-22)16-6-8-19-20(11-16)29-13-28-19/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 441.51 g/mol, XLogP of 3.65, 4 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-[(3S)-1-(3,4-dimethylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 51696662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).