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

C19H18BrN3O5S — CID 3585457

IUPAC2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(-c3cccc(Br)c3)o2)cc(OC)c1OC
InChIInChI=1S/C19H18BrN3O5S/c1-25-14-8-13(9-15(26-2)17(14)27-3)21-16(24)10-29-19-23-22-18(28-19)11-5-4-6-12(20)7-11/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyOTUXQSDWCUVPTE-UHFFFAOYSA-N
MW480.34 g/mol
LogP4.26
Rot. Bonds8

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

2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 3585457) has the molecular formula C19H18BrN3O5S and a molecular weight of 480.34 g/mol. Its IUPAC name is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID3585457
Molecular FormulaC19H18BrN3O5S
Molecular Weight480.34 g/mol
Exact Mass479.02
IUPAC Name2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)CSc2nnc(-c3cccc(Br)c3)o2)cc(OC)c1OC
InChIInChI=1S/C19H18BrN3O5S/c1-25-14-8-13(9-15(26-2)17(14)27-3)21-16(24)10-29-19-23-22-18(28-19)11-5-4-6-12(20)7-11/h4-9H,10H2,1-3H3,(H,21,24)
InChIKeyOTUXQSDWCUVPTE-UHFFFAOYSA-N
XLogP4.26
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.34
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 3873196
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pyridin-4-ylacetamide
CID 4267462
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 4222244
N-(2,6-difluorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 16536640
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 3404975
N-(1,3-benzodioxol-5-yl)-2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 29428737
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1311004
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 3502705
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 5039246
N-(3,4-dimethoxyphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2701910
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 3934628
N-(2-methoxyphenyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1117444

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide (CID 3585457) is 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(NC(=O)CSc2nnc(-c3cccc(Br)c3)o2)cc(OC)c1OC.
What is the InChIKey of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is OTUXQSDWCUVPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O5S/c1-25-14-8-13(9-15(26-2)17(14)27-3)21-16(24)10-29-19-23-22-18(28-19)11-5-4-6-12(20)7-11/h4-9H,10H2,1-3H3,(H,21,24).
What are the key properties of 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide?
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 480.34 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 3585457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).