2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C23H25N3O6S — CID 55595507

IUPAC2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCOc1ccc(-c2noc(CS(=O)(=O)CC(=O)N3c4ccccc4CCC3C)n2)cc1OC
InChIInChI=1S/C23H25N3O6S/c1-15-8-9-16-6-4-5-7-18(16)26(15)22(27)14-33(28,29)13-21-24-23(25-32-21)17-10-11-19(30-2)20(12-17)31-3/h4-7,10-12,15H,8-9,13-14H2,1-3H3
InChIKeyWURPUFTVFNLZNH-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.04
Rot. Bonds7

About 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 55595507) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID55595507
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCOc1ccc(-c2noc(CS(=O)(=O)CC(=O)N3c4ccccc4CCC3C)n2)cc1OC
InChIInChI=1S/C23H25N3O6S/c1-15-8-9-16-6-4-5-7-18(16)26(15)22(27)14-33(28,29)13-21-24-23(25-32-21)17-10-11-19(30-2)20(12-17)31-3/h4-7,10-12,15H,8-9,13-14H2,1-3H3
InChIKeyWURPUFTVFNLZNH-UHFFFAOYSA-N
XLogP3.04
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone with MolForge

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Related Compounds

N-cyclopentyl-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]acetamide
CID 55596158
1-(2,3-dihydroindol-1-yl)-2-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]ethanone
CID 55596343
3-(3,4-dimethoxyphenyl)-5-[[(2R)-2-methyl-2,3-dihydroindol-1-yl]methyl]-1,2,4-oxadiazole
CID 25336487
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 94556878
5-(2,3-dihydroindol-1-yl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 20912208
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 55481488
1-(2-methyl-2,3-dihydroindol-1-yl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 133244433
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 75404639
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-N-phenylpiperidine-4-carboxamide
CID 38150730
5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 50819724
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 55595507) is 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is COc1ccc(-c2noc(CS(=O)(=O)CC(=O)N3c4ccccc4CCC3C)n2)cc1OC.
What is the InChIKey of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is WURPUFTVFNLZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-15-8-9-16-6-4-5-7-18(16)26(15)22(27)14-33(28,29)13-21-24-23(25-32-21)17-10-11-19(30-2)20(12-17)31-3/h4-7,10-12,15H,8-9,13-14H2,1-3H3.
What are the key properties of 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 471.54 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfonyl]-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 55595507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).