N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide

C22H25BrN4O5S — CID 100588980

IUPACN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
SMILESCOc1ccc(N(CCCC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H25BrN4O5S/c1-26(15-20-24-22(25-32-20)16-6-4-7-17(23)14-16)21(28)8-5-13-27(33(3,29)30)18-9-11-19(31-2)12-10-18/h4,6-7,9-12,14H,5,8,13,15H2,1-3H3
InChIKeyCACSREBVMAKWCQ-UHFFFAOYSA-N
MW537.44 g/mol
LogP3.71
Rot. Bonds10

About N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide (PubChem CID 100588980) has the molecular formula C22H25BrN4O5S and a molecular weight of 537.44 g/mol. Its IUPAC name is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide.

Molecular Properties

Compound NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
PubChem CID100588980
Molecular FormulaC22H25BrN4O5S
Molecular Weight537.44 g/mol
Exact Mass536.07
IUPAC NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
SMILESCOc1ccc(N(CCCC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H25BrN4O5S/c1-26(15-20-24-22(25-32-20)16-6-4-7-17(23)14-16)21(28)8-5-13-27(33(3,29)30)18-9-11-19(31-2)12-10-18/h4,6-7,9-12,14H,5,8,13,15H2,1-3H3
InChIKeyCACSREBVMAKWCQ-UHFFFAOYSA-N
XLogP3.71
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-methylbutanamide
CID 100754342
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]acetamide
CID 100757372
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylpropanamide
CID 100591109
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 100670444
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]-N-methylbenzamide
CID 100578422
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-phenoxybutanamide
CID 8875186
N-methyl-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 100766731
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100773618
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-chlorophenyl)-N-methylacetamide
CID 100596745
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100594125
3-(2,6-dichlorophenyl)-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
CID 100604591
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylmethanesulfonamide
CID 53278196

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide?
The IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide (CID 100588980) is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide.
What is the SMILES notation for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide?
The canonical SMILES for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide is COc1ccc(N(CCCC(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide?
The InChIKey is CACSREBVMAKWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O5S/c1-26(15-20-24-22(25-32-20)16-6-4-7-17(23)14-16)21(28)8-5-13-27(33(3,29)30)18-9-11-19(31-2)12-10-18/h4,6-7,9-12,14H,5,8,13,15H2,1-3H3.
What are the key properties of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide?
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide has a molecular weight of 537.44 g/mol, XLogP of 3.71, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-(4-methoxy-N-methylsulfonylanilino)-N-methylbutanamide is sourced from PubChem (CID 100588980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).