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

C17H13BrClN3O2 — CID 50874602

IUPACN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide
SMILESCN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13BrClN3O2/c1-22(17(23)11-5-7-14(19)8-6-11)10-15-20-16(21-24-15)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3
InChIKeyJKKZJCRNYAZEAZ-UHFFFAOYSA-N
MW406.67 g/mol
LogP4.42
Rot. Bonds4

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

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide (PubChem CID 50874602) has the molecular formula C17H13BrClN3O2 and a molecular weight of 406.67 g/mol. Its IUPAC name is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide.

Molecular Properties

Compound NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide
PubChem CID50874602
Molecular FormulaC17H13BrClN3O2
Molecular Weight406.67 g/mol
Exact Mass404.99
IUPAC NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide
SMILESCN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H13BrClN3O2/c1-22(17(23)11-5-7-14(19)8-6-11)10-15-20-16(21-24-15)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3
InChIKeyJKKZJCRNYAZEAZ-UHFFFAOYSA-N
XLogP4.42
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.67
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylpropanamide
CID 100591109
(E)-N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 99998569
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-chlorophenyl)-N-methylacetamide
CID 100596745
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-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluoro-N-methylbenzamide
CID 8835748
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100619235
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 6485272
3-chloro-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylbenzamide
CID 50874619
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-propan-2-yloxybenzamide
CID 8779213
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-[(4-chlorophenyl)sulfonyl-methylamino]acetamide
CID 100702576
[4-[methyl-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamoyl]phenyl] acetate
CID 8894691

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide?
The IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide (CID 50874602) is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide.
What is the SMILES notation for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide?
The canonical SMILES for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide is CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide?
The InChIKey is JKKZJCRNYAZEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClN3O2/c1-22(17(23)11-5-7-14(19)8-6-11)10-15-20-16(21-24-15)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3.
What are the key properties of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide?
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide has a molecular weight of 406.67 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-chloro-N-methylbenzamide is sourced from PubChem (CID 50874602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).