4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline

C20H22N4O3S — CID 51137783

IUPAC4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nnc([C@H]3CCN(S(=O)(=O)c4ccccc4)C3)o2)cc1
InChIInChI=1S/C20H22N4O3S/c1-23(2)17-10-8-15(9-11-17)19-21-22-20(27-19)16-12-13-24(14-16)28(25,26)18-6-4-3-5-7-18/h3-11,16H,12-14H2,1-2H3/t16-/m0/s1
InChIKeyWBHCFHWKWWCXPK-INIZCTEOSA-N
MW398.49 g/mol
LogP2.98
Rot. Bonds5

About 4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline

4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline (PubChem CID 51137783) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
PubChem CID51137783
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nnc([C@H]3CCN(S(=O)(=O)c4ccccc4)C3)o2)cc1
InChIInChI=1S/C20H22N4O3S/c1-23(2)17-10-8-15(9-11-17)19-21-22-20(27-19)16-12-13-24(14-16)28(25,26)18-6-4-3-5-7-18/h3-11,16H,12-14H2,1-2H3/t16-/m0/s1
InChIKeyWBHCFHWKWWCXPK-INIZCTEOSA-N
XLogP2.98
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(benzenesulfonyl)pyrrolidin-3-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 110236000
4-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-N,N-dimethylaniline
CID 3692244
2-(4-fluorophenyl)-5-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1,3,4-oxadiazole
CID 121069600
N,N-dimethyl-4-[5-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]aniline
CID 75615538
[4-(dimethylamino)phenyl]-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 50835044
2-[(3S)-1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 92570977
cyclohexyl-[3-[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl]methanone
CID 75615772
2-[1-(4-tert-butylphenyl)sulfonylpiperidin-3-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 121069649
2-[(3S)-1-benzylsulfonylpyrrolidin-3-yl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 51137796
2-(6-methyl-3-pyridinyl)-5-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-1,3,4-oxadiazole
CID 92558970
2-(4-methoxyphenyl)-5-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-1,3,4-oxadiazole
CID 51137795
2-[(3R)-1-(4-ethoxyphenyl)sulfonylpiperidin-3-yl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 99963715

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline (CID 51137783) is 4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nnc([C@H]3CCN(S(=O)(=O)c4ccccc4)C3)o2)cc1.
What is the InChIKey of 4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
The InChIKey is WBHCFHWKWWCXPK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-23(2)17-10-8-15(9-11-17)19-21-22-20(27-19)16-12-13-24(14-16)28(25,26)18-6-4-3-5-7-18/h3-11,16H,12-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline?
4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline has a molecular weight of 398.49 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]-1,3,4-oxadiazol-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 51137783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).