N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide

C21H22BrN3O4S — CID 46552470

IUPACN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
SMILESCOc1cc(Br)c(CCNC(=O)c2ccccc2SCc2noc(C)n2)cc1OC
InChIInChI=1S/C21H22BrN3O4S/c1-13-24-20(25-29-13)12-30-19-7-5-4-6-15(19)21(26)23-9-8-14-10-17(27-2)18(28-3)11-16(14)22/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,26)
InChIKeyBLYUDJRAVYGQKA-UHFFFAOYSA-N
MW492.40 g/mol
LogP4.42
Rot. Bonds9

About N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide

N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide (PubChem CID 46552470) has the molecular formula C21H22BrN3O4S and a molecular weight of 492.40 g/mol. Its IUPAC name is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide.

Molecular Properties

Compound NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
PubChem CID46552470
Molecular FormulaC21H22BrN3O4S
Molecular Weight492.40 g/mol
Exact Mass491.05
IUPAC NameN-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide
SMILESCOc1cc(Br)c(CCNC(=O)c2ccccc2SCc2noc(C)n2)cc1OC
InChIInChI=1S/C21H22BrN3O4S/c1-13-24-20(25-29-13)12-30-19-7-5-4-6-15(19)21(26)23-9-8-14-10-17(27-2)18(28-3)11-16(14)22/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,26)
InChIKeyBLYUDJRAVYGQKA-UHFFFAOYSA-N
XLogP4.42
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The IUPAC name of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide (CID 46552470) is N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide.
What is the SMILES notation for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The canonical SMILES for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide is COc1cc(Br)c(CCNC(=O)c2ccccc2SCc2noc(C)n2)cc1OC.
What is the InChIKey of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
The InChIKey is BLYUDJRAVYGQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4S/c1-13-24-20(25-29-13)12-30-19-7-5-4-6-15(19)21(26)23-9-8-14-10-17(27-2)18(28-3)11-16(14)22/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,26).
What are the key properties of N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide?
N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide has a molecular weight of 492.40 g/mol, XLogP of 4.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzamide is sourced from PubChem (CID 46552470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).