N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide

C23H26N4O5S — CID 74506946

IUPACN-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CC(O)CC2c2nc(CS(=O)(=O)c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C23H26N4O5S/c1-15-3-9-20(10-4-15)33(30,31)14-22-25-23(32-26-22)21-11-19(29)13-27(21)12-17-5-7-18(8-6-17)24-16(2)28/h3-10,19,21,29H,11-14H2,1-2H3,(H,24,28)
InChIKeyJUZMXKCLHBBCTJ-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.62
Rot. Bonds7

About N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide

N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide (PubChem CID 74506946) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide
PubChem CID74506946
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC NameN-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CC(O)CC2c2nc(CS(=O)(=O)c3ccc(C)cc3)no2)cc1
InChIInChI=1S/C23H26N4O5S/c1-15-3-9-20(10-4-15)33(30,31)14-22-25-23(32-26-22)21-11-19(29)13-27(21)12-17-5-7-18(8-6-17)24-16(2)28/h3-10,19,21,29H,11-14H2,1-2H3,(H,24,28)
InChIKeyJUZMXKCLHBBCTJ-UHFFFAOYSA-N
XLogP2.62
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,5S)-1-[(4-chlorophenyl)methyl]-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744006
(3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
CID 26744040
N-[4-[[4-hydroxy-2-(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 74506502
3-[5-[1-[(4-acetamidophenyl)methyl]-4-hydroxypyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-N-hydroxybenzeneamine oxide
CID 163136353
5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506959
(3R,5S)-5-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-3-ol
CID 26744624
1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506570
(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744337
5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-ol
CID 74506979
(3R,5S)-5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-[[4-[hydroxy(oxido)amino]phenyl]methyl]pyrrolidin-3-ol
CID 163150519
4-[[4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 74507350
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-nitrophenyl)methyl]pyrrolidin-3-ol
CID 26744158

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide (CID 74506946) is N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CC(O)CC2c2nc(CS(=O)(=O)c3ccc(C)cc3)no2)cc1.
What is the InChIKey of N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide?
The InChIKey is JUZMXKCLHBBCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-15-3-9-20(10-4-15)33(30,31)14-22-25-23(32-26-22)21-11-19(29)13-27(21)12-17-5-7-18(8-6-17)24-16(2)28/h3-10,19,21,29H,11-14H2,1-2H3,(H,24,28).
What are the key properties of N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide?
N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide has a molecular weight of 470.55 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-hydroxy-2-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 74506946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).