2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C20H21N5O3S — CID 123619467

IUPAC2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1c1nc(-c2ccc(CS(=O)(=O)c3ccccc3)cc2)no1
InChIInChI=1S/C20H21N5O3S/c21-20(22)25-12-4-7-17(25)19-23-18(24-28-19)15-10-8-14(9-11-15)13-29(26,27)16-5-2-1-3-6-16/h1-3,5-6,8-11,17H,4,7,12-13H2,(H3,21,22)
InChIKeyHBLLZRFRFRGEKI-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.74
Rot. Bonds5

About 2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 123619467) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID123619467
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1c1nc(-c2ccc(CS(=O)(=O)c3ccccc3)cc2)no1
InChIInChI=1S/C20H21N5O3S/c21-20(22)25-12-4-7-17(25)19-23-18(24-28-19)15-10-8-14(9-11-15)13-29(26,27)16-5-2-1-3-6-16/h1-3,5-6,8-11,17H,4,7,12-13H2,(H3,21,22)
InChIKeyHBLLZRFRFRGEKI-UHFFFAOYSA-N
XLogP2.74
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-[4-[4-(2-phenylacetyl)piperazin-1-yl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 122192910
(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 122192897
(2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
CID 118734395
(2S)-2-[3-(1H-indol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 145378581
2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 78160926
(2S)-2-[3-[4-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 162667574
(2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 127050236
(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid
CID 127052703
[4-(benzenesulfonylmethyl)phenyl]-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 53003951
[2-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-cyclopentylmethanone
CID 120892517
2-phenyl-1-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 124625631
[4-[5-(1-benzylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 120892545

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of 2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 123619467) is 2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1c1nc(-c2ccc(CS(=O)(=O)c3ccccc3)cc2)no1.
What is the InChIKey of 2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is HBLLZRFRFRGEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c21-20(22)25-12-4-7-17(25)19-23-18(24-28-19)15-10-8-14(9-11-15)13-29(26,27)16-5-2-1-3-6-16/h1-3,5-6,8-11,17H,4,7,12-13H2,(H3,21,22).
What are the key properties of 2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 411.49 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(benzenesulfonylmethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 123619467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).