3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide

C21H30N4O4S2 — CID 29154696

IUPAC3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3C[C@H](C)C[C@H](C)C3)o2)c1
InChIInChI=1S/C21H30N4O4S2/c1-5-25(6-2)31(27,28)18-9-7-8-17(11-18)20-22-23-21(29-20)30-14-19(26)24-12-15(3)10-16(4)13-24/h7-9,11,15-16H,5-6,10,12-14H2,1-4H3/t15-,16+
InChIKeyAONUTTDQAAWBOA-IYBDPMFKSA-N
MW466.63 g/mol
LogP3.36
Rot. Bonds8

About 3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide

3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 29154696) has the molecular formula C21H30N4O4S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
PubChem CID29154696
Molecular FormulaC21H30N4O4S2
Molecular Weight466.63 g/mol
Exact Mass466.17
IUPAC Name3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3C[C@H](C)C[C@H](C)C3)o2)c1
InChIInChI=1S/C21H30N4O4S2/c1-5-25(6-2)31(27,28)18-9-7-8-17(11-18)20-22-23-21(29-20)30-14-19(26)24-12-15(3)10-16(4)13-24/h7-9,11,15-16H,5-6,10,12-14H2,1-4H3/t15-,16+
InChIKeyAONUTTDQAAWBOA-IYBDPMFKSA-N
XLogP3.36
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 41001029
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7940167
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7522613
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 866841
propan-2-yl 2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 7807654
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-(1-phenylethyl)acetamide
CID 43026018
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7801673
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7458557
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 5042030
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 41152638
N,N-diethyl-3-[5-(2-phenylethylsulfanyl)-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 8661948
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7801816

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide (CID 29154696) is 3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)N3C[C@H](C)C[C@H](C)C3)o2)c1.
What is the InChIKey of 3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is AONUTTDQAAWBOA-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H30N4O4S2/c1-5-25(6-2)31(27,28)18-9-7-8-17(11-18)20-22-23-21(29-20)30-14-19(26)24-12-15(3)10-16(4)13-24/h7-9,11,15-16H,5-6,10,12-14H2,1-4H3/t15-,16+.
What are the key properties of 3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 466.63 g/mol, XLogP of 3.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 29154696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).