N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C17H14BrN3O3S — CID 3274316

IUPACN-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)c1
InChIInChI=1S/C17H14BrN3O3S/c1-23-14-4-2-3-11(9-14)16-20-21-17(24-16)25-10-15(22)19-13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H,19,22)
InChIKeySDHLKICPSIUWBW-UHFFFAOYSA-N
MW420.29 g/mol
LogP4.24
Rot. Bonds6

About N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3274316) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID3274316
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC NameN-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)c1
InChIInChI=1S/C17H14BrN3O3S/c1-23-14-4-2-3-11(9-14)16-20-21-17(24-16)25-10-15(22)19-13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H,19,22)
InChIKeySDHLKICPSIUWBW-UHFFFAOYSA-N
XLogP4.24
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 3274316) is N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1cccc(-c2nnc(SCC(=O)Nc3ccc(Br)cc3)o2)c1.
What is the InChIKey of N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is SDHLKICPSIUWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c1-23-14-4-2-3-11(9-14)16-20-21-17(24-16)25-10-15(22)19-13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 420.29 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3274316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).