1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C18H16BrN3O2S — CID 70690104

IUPAC1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCN(C)c1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C18H16BrN3O2S/c1-22(2)15-9-5-13(6-10-15)17-20-21-18(24-17)25-11-16(23)12-3-7-14(19)8-4-12/h3-10H,11H2,1-2H3
InChIKeyYYXBNRDHNARZGZ-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.54
Rot. Bonds6

About 1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 70690104) has the molecular formula C18H16BrN3O2S and a molecular weight of 418.32 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID70690104
Molecular FormulaC18H16BrN3O2S
Molecular Weight418.32 g/mol
Exact Mass417.01
IUPAC Name1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCN(C)c1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)cc1
InChIInChI=1S/C18H16BrN3O2S/c1-22(2)15-9-5-13(6-10-15)17-20-21-18(24-17)25-11-16(23)12-3-7-14(19)8-4-12/h3-10H,11H2,1-2H3
InChIKeyYYXBNRDHNARZGZ-UHFFFAOYSA-N
XLogP4.54
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 70690104) is 1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is CN(C)c1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)o2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is YYXBNRDHNARZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN3O2S/c1-22(2)15-9-5-13(6-10-15)17-20-21-18(24-17)25-11-16(23)12-3-7-14(19)8-4-12/h3-10H,11H2,1-2H3.
What are the key properties of 1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 418.32 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[[5-[4-(dimethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 70690104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).