N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide

C21H24N4O5S — CID 100766731

IUPACN-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCc1cccc(-c2noc(CN(C)C(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)n2)c1
InChIInChI=1S/C21H24N4O5S/c1-15-6-5-7-16(12-15)21-22-19(30-23-21)13-24(2)20(26)14-29-18-10-8-17(9-11-18)25(3)31(4,27)28/h5-12H,13-14H2,1-4H3
InChIKeyLBHHWMBYMXFAJT-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.48
Rot. Bonds8

About N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide

N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide (PubChem CID 100766731) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
PubChem CID100766731
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC NameN-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
SMILESCc1cccc(-c2noc(CN(C)C(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)n2)c1
InChIInChI=1S/C21H24N4O5S/c1-15-6-5-7-16(12-15)21-22-19(30-23-21)13-24(2)20(26)14-29-18-10-8-17(9-11-18)25(3)31(4,27)28/h5-12H,13-14H2,1-4H3
InChIKeyLBHHWMBYMXFAJT-UHFFFAOYSA-N
XLogP2.48
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 100757372
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 133262004
2-(3,4-dimethylphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8875001
2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 1257687
2-(4-iodophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propylacetamide
CID 30155292
2-(4-chlorophenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8874634
N-methyl-2-naphthalen-2-yloxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 8874641
N-ethyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 8874982
[4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate
CID 8894691
2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8874860
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758736
(2R)-2-(4-methoxyphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 7425589

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The IUPAC name of N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide (CID 100766731) is N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide.
What is the SMILES notation for N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The canonical SMILES for N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide is Cc1cccc(-c2noc(CN(C)C(=O)COc3ccc(N(C)S(C)(=O)=O)cc3)n2)c1.
What is the InChIKey of N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
The InChIKey is LBHHWMBYMXFAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-15-6-5-7-16(12-15)21-22-19(30-23-21)13-24(2)20(26)14-29-18-10-8-17(9-11-18)25(3)31(4,27)28/h5-12H,13-14H2,1-4H3.
What are the key properties of N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide?
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide has a molecular weight of 444.51 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide is sourced from PubChem (CID 100766731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).