N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine

C20H30N4O4S — CID 118879261

IUPACN,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine
SMILESCCN(CC)CCCS(=O)(=O)N1CCC[C@H]1c1nc(-c2ccc(OC)cc2)no1
InChIInChI=1S/C20H30N4O4S/c1-4-23(5-2)13-7-15-29(25,26)24-14-6-8-18(24)20-21-19(22-28-20)16-9-11-17(27-3)12-10-16/h9-12,18H,4-8,13-15H2,1-3H3/t18-/m0/s1
InChIKeyNFIRFLZZOLPEBC-SFHVURJKSA-N
MW422.55 g/mol
LogP2.94
Rot. Bonds10

About N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine

N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine (PubChem CID 118879261) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine
PubChem CID118879261
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC NameN,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine
SMILESCCN(CC)CCCS(=O)(=O)N1CCC[C@H]1c1nc(-c2ccc(OC)cc2)no1
InChIInChI=1S/C20H30N4O4S/c1-4-23(5-2)13-7-15-29(25,26)24-14-6-8-18(24)20-21-19(22-28-20)16-9-11-17(27-3)12-10-16/h9-12,18H,4-8,13-15H2,1-3H3/t18-/m0/s1
InChIKeyNFIRFLZZOLPEBC-SFHVURJKSA-N
XLogP2.94
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-bromophenyl)-5-[1-(4-methoxyphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazole
CID 5008973
3-(4-methoxyphenyl)-5-[(3R)-1-propylsulfonylpiperidin-3-yl]-1,2,4-oxadiazole
CID 1456310
3-(3-methylphenyl)-5-(1-octylsulfonylpiperidin-2-yl)-1,2,4-oxadiazole
CID 3324124
cyclobutyl-[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 813039
(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpyrrolidine-1-carboxamide
CID 95057870
1-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]hexan-1-one
CID 7327576
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfonylpropan-1-one
CID 53011918
1-(4-chlorobutylsulfonyl)-2-(4-methoxyphenyl)pyrrolidine
CID 116815217
[(2R)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-phenylmethanone
CID 813034
5-[(2S)-1-(4-ethoxyphenyl)sulfonylpiperidin-2-yl]-3-phenyl-1,2,4-oxadiazole
CID 52515333
[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone
CID 7288453
1-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75527839

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine?
The IUPAC name of N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine (CID 118879261) is N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine?
The canonical SMILES for N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine is CCN(CC)CCCS(=O)(=O)N1CCC[C@H]1c1nc(-c2ccc(OC)cc2)no1.
What is the InChIKey of N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine?
The InChIKey is NFIRFLZZOLPEBC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-4-23(5-2)13-7-15-29(25,26)24-14-6-8-18(24)20-21-19(22-28-20)16-9-11-17(27-3)12-10-16/h9-12,18H,4-8,13-15H2,1-3H3/t18-/m0/s1.
What are the key properties of N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine?
N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine has a molecular weight of 422.55 g/mol, XLogP of 2.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]sulfonylpropan-1-amine is sourced from PubChem (CID 118879261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).