3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide

C20H28N4O5S2 — CID 41001029

IUPAC3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-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)O[C@H](C)C3)o2)c1
InChIInChI=1S/C20H28N4O5S2/c1-5-24(6-2)31(26,27)17-9-7-8-16(10-17)19-21-22-20(29-19)30-13-18(25)23-11-14(3)28-15(4)12-23/h7-10,14-15H,5-6,11-13H2,1-4H3/t14-,15-/m1/s1
InChIKeyAIUGOEIKHHYEJZ-HUUCEWRRSA-N
MW468.60 g/mol
LogP2.49
Rot. Bonds8

About 3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide

3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide (PubChem CID 41001029) has the molecular formula C20H28N4O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
PubChem CID41001029
Molecular FormulaC20H28N4O5S2
Molecular Weight468.60 g/mol
Exact Mass468.15
IUPAC Name3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-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)O[C@H](C)C3)o2)c1
InChIInChI=1S/C20H28N4O5S2/c1-5-24(6-2)31(26,27)17-9-7-8-16(10-17)19-21-22-20(29-19)30-13-18(25)23-11-14(3)28-15(4)12-23/h7-10,14-15H,5-6,11-13H2,1-4H3/t14-,15-/m1/s1
InChIKeyAIUGOEIKHHYEJZ-HUUCEWRRSA-N
XLogP2.49
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 29154696
2-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7940167
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-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 7558933
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-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 25338845
3-[[5-[3-(diethylsulfamoyl)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 24589467
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7418345
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 7522613
N,N-diethyl-3-[5-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2689754

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide (CID 41001029) is 3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-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)O[C@H](C)C3)o2)c1.
What is the InChIKey of 3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
The InChIKey is AIUGOEIKHHYEJZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H28N4O5S2/c1-5-24(6-2)31(26,27)17-9-7-8-16(10-17)19-21-22-20(29-19)30-13-18(25)23-11-14(3)28-15(4)12-23/h7-10,14-15H,5-6,11-13H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of 3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide?
3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide has a molecular weight of 468.60 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 41001029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).