N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide

C21H24N4O4S — CID 25338586

IUPACN-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(-c2noc([C@@H]3C[C@H](NS(=O)(=O)Cc4ccccc4)CN3C)n2)cc1
InChIInChI=1S/C21H24N4O4S/c1-25-13-17(24-30(26,27)14-15-6-4-3-5-7-15)12-19(25)21-22-20(23-29-21)16-8-10-18(28-2)11-9-16/h3-11,17,19,24H,12-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyPIQLOXMGIKMVMG-HKUYNNGSSA-N
MW428.51 g/mol
LogP2.61
Rot. Bonds7

About N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide

N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide (PubChem CID 25338586) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide
PubChem CID25338586
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC NameN-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide
SMILESCOc1ccc(-c2noc([C@@H]3C[C@H](NS(=O)(=O)Cc4ccccc4)CN3C)n2)cc1
InChIInChI=1S/C21H24N4O4S/c1-25-13-17(24-30(26,27)14-15-6-4-3-5-7-15)12-19(25)21-22-20(23-29-21)16-8-10-18(28-2)11-9-16/h3-11,17,19,24H,12-14H2,1-2H3/t17-,19-/m0/s1
InChIKeyPIQLOXMGIKMVMG-HKUYNNGSSA-N
XLogP2.61
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzenesulfonamide
CID 25338785
3-[[[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]amino]methyl]benzonitrile
CID 75130954
4-methyl-N-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzenesulfonamide
CID 25338368
N-(1-benzofuran-2-ylmethyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-amine
CID 75130963
4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide
CID 25338550
N-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-2-phenoxyacetamide
CID 74442693
2-(4-methoxyphenyl)-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]acetamide
CID 74577385
N-[5-(3-benzyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrolidin-3-yl]benzenesulfonamide
CID 74577528
2-(4-methoxyphenyl)-N-[(3S,5S)-1-methyl-5-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]acetamide
CID 25338373
4-[[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 25338759
1-ethyl-3-[1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 74443067
4-[[1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]amino]-4-oxobutanoic acid
CID 74443061

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide (CID 25338586) is N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide is COc1ccc(-c2noc([C@@H]3C[C@H](NS(=O)(=O)Cc4ccccc4)CN3C)n2)cc1.
What is the InChIKey of N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide?
The InChIKey is PIQLOXMGIKMVMG-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-25-13-17(24-30(26,27)14-15-6-4-3-5-7-15)12-19(25)21-22-20(23-29-21)16-8-10-18(28-2)11-9-16/h3-11,17,19,24H,12-14H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide?
N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide has a molecular weight of 428.51 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 25338586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).