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

C21H23N3O4S — CID 7683564

IUPAC2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
SMILESCOc1cc(OC)cc(-c2nnc(SCC(=O)NCCCc3ccccc3)o2)c1
InChIInChI=1S/C21H23N3O4S/c1-26-17-11-16(12-18(13-17)27-2)20-23-24-21(28-20)29-14-19(25)22-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3,(H,22,25)
InChIKeyAGFLIWXUTQPKHR-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.59
Rot. Bonds10

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

2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (PubChem CID 7683564) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
PubChem CID7683564
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
SMILESCOc1cc(OC)cc(-c2nnc(SCC(=O)NCCCc3ccccc3)o2)c1
InChIInChI=1S/C21H23N3O4S/c1-26-17-11-16(12-18(13-17)27-2)20-23-24-21(28-20)29-14-19(25)22-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3,(H,22,25)
InChIKeyAGFLIWXUTQPKHR-UHFFFAOYSA-N
XLogP3.59
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 9458630
2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 9458069
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7661062
N-tert-butyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1173001
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4823126
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 3526516
2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2636954
N-(2-phenylethyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7404095
N-(3-acetylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3164483
N-[(2S)-butan-2-yl]-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7683443
2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid
CID 3889127
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylbutyl)acetamide
CID 2701885

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The IUPAC name of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide (CID 7683564) is 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide.
What is the SMILES notation for 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The canonical SMILES for 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is COc1cc(OC)cc(-c2nnc(SCC(=O)NCCCc3ccccc3)o2)c1.
What is the InChIKey of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
The InChIKey is AGFLIWXUTQPKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-26-17-11-16(12-18(13-17)27-2)20-23-24-21(28-20)29-14-19(25)22-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-13H,6,9-10,14H2,1-2H3,(H,22,25).
What are the key properties of 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide?
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide has a molecular weight of 413.50 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-phenylpropyl)acetamide is sourced from PubChem (CID 7683564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).