[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone

C21H21N3O4S — CID 78852573

IUPAC[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CS(=O)(=O)Cc2nc(-c3ccccc3)no2)cc1)N1CCCC1
InChIInChI=1S/C21H21N3O4S/c25-21(24-12-4-5-13-24)18-10-8-16(9-11-18)14-29(26,27)15-19-22-20(23-28-19)17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-15H2
InChIKeySHENCGLSMABTII-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.09
Rot. Bonds6

About [4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 78852573) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID78852573
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CS(=O)(=O)Cc2nc(-c3ccccc3)no2)cc1)N1CCCC1
InChIInChI=1S/C21H21N3O4S/c25-21(24-12-4-5-13-24)18-10-8-16(9-11-18)14-29(26,27)15-19-22-20(23-28-19)17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-15H2
InChIKeySHENCGLSMABTII-UHFFFAOYSA-N
XLogP3.09
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone with MolForge

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Related Compounds

[4-(benzenesulfonylmethyl)phenyl]-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 53003951
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonyl]ethanone
CID 78852557
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 53015117
[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 26113719
[4-[(5-chlorothiophen-2-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 134005205
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30135469
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-piperidin-1-ylmethanone
CID 53004915
5-(butylsulfonylmethyl)-3-phenyl-1,2,4-oxadiazole
CID 78876864
[4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-morpholin-4-ylmethanone
CID 25219261
[4-[[(S)-(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfinyl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 52501138
pyrrolidin-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 71230722
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713

Frequently Asked Questions

What is the IUPAC name of [4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 78852573) is [4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(CS(=O)(=O)Cc2nc(-c3ccccc3)no2)cc1)N1CCCC1.
What is the InChIKey of [4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is SHENCGLSMABTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c25-21(24-12-4-5-13-24)18-10-8-16(9-11-18)14-29(26,27)15-19-22-20(23-28-19)17-6-2-1-3-7-17/h1-3,6-11H,4-5,12-15H2.
What are the key properties of [4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 411.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfonylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 78852573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).