1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

C20H21N3O4S — CID 74506570

IUPAC1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCS(=O)(=O)c1ccc(CN2CC(O)CC2c2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C20H21N3O4S/c1-28(25,26)17-9-7-14(8-10-17)12-23-13-16(24)11-18(23)20-21-19(22-27-20)15-5-3-2-4-6-15/h2-10,16,18,24H,11-13H2,1H3
InChIKeyNFKCWVFECMEBIM-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.45
Rot. Bonds5

About 1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol

1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (PubChem CID 74506570) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
PubChem CID74506570
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
SMILESCS(=O)(=O)c1ccc(CN2CC(O)CC2c2nc(-c3ccccc3)no2)cc1
InChIInChI=1S/C20H21N3O4S/c1-28(25,26)17-9-7-14(8-10-17)12-23-13-16(24)11-18(23)20-21-19(22-27-20)15-5-3-2-4-6-15/h2-10,16,18,24H,11-13H2,1H3
InChIKeyNFKCWVFECMEBIM-UHFFFAOYSA-N
XLogP2.45
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,5S)-1-[(4-fluorophenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743556
1-benzyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74507208
4-[[4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 74507350
(3R,5S)-1-(cyclopropylmethyl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743592
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol
CID 26744170
(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744337
1-[(4-methoxyphenyl)methyl]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506824
1-benzyl-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506708
1-[(4-chlorophenyl)methyl]-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74507212
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-nitrophenyl)methyl]pyrrolidin-3-ol
CID 26744158
N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163157870
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-pyridin-2-ylphenyl)methyl]pyrrolidin-3-ol
CID 26744186

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The IUPAC name of 1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CID 74506570) is 1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol.
What is the SMILES notation for 1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The canonical SMILES for 1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is CS(=O)(=O)c1ccc(CN2CC(O)CC2c2nc(-c3ccccc3)no2)cc1.
What is the InChIKey of 1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
The InChIKey is NFKCWVFECMEBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-28(25,26)17-9-7-14(8-10-17)12-23-13-16(24)11-18(23)20-21-19(22-27-20)15-5-3-2-4-6-15/h2-10,16,18,24H,11-13H2,1H3.
What are the key properties of 1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol?
1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol has a molecular weight of 399.47 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol is sourced from PubChem (CID 74506570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).