2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide

C20H20BrN3O2S — CID 132673739

IUPAC2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
SMILESCC(SCc1ccccc1)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C20H20BrN3O2S/c1-14(27-13-15-7-4-3-5-8-15)20(25)24(2)12-18-22-19(23-26-18)16-9-6-10-17(21)11-16/h3-11,14H,12-13H2,1-2H3
InChIKeyMJLJGYKZXABVJO-UHFFFAOYSA-N
MW446.37 g/mol
LogP4.78
Rot. Bonds7

About 2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide

2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide (PubChem CID 132673739) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
PubChem CID132673739
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide
SMILESCC(SCc1ccccc1)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C20H20BrN3O2S/c1-14(27-13-15-7-4-3-5-8-15)20(25)24(2)12-18-22-19(23-26-18)16-9-6-10-17(21)11-16/h3-11,14H,12-13H2,1-2H3
InChIKeyMJLJGYKZXABVJO-UHFFFAOYSA-N
XLogP4.78
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-chlorophenyl)-N-methylacetamide
CID 100596745
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylbutanoic acid
CID 105354075
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide
CID 50874602
2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 132655000
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylpropanamide
CID 100591109
3-benzylsulfanyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 50875142
N-methyl-2-phenoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 6463137
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propan-1-amine
CID 66219109
(E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 99998569
(2S)-2-amino-3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoic acid
CID 107773667
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentane-1-carboxylic acid
CID 43471110
N-methyl-2-naphthalen-1-yloxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 132658557

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide?
The IUPAC name of 2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide (CID 132673739) is 2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide?
The canonical SMILES for 2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide is CC(SCc1ccccc1)C(=O)N(C)Cc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of 2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide?
The InChIKey is MJLJGYKZXABVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-14(27-13-15-7-4-3-5-8-15)20(25)24(2)12-18-22-19(23-26-18)16-9-6-10-17(21)11-16/h3-11,14H,12-13H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide?
2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide has a molecular weight of 446.37 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpropanamide is sourced from PubChem (CID 132673739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).