3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile

C16H16N4O4S — CID 4826471

IUPAC3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile
SMILESCOc1ccc(-c2nnc(SCC(=O)C(C#N)=C(C)N)o2)cc1OC
InChIInChI=1S/C16H16N4O4S/c1-9(18)11(7-17)12(21)8-25-16-20-19-15(24-16)10-4-5-13(22-2)14(6-10)23-3/h4-6H,8,18H2,1-3H3
InChIKeyTXVDUYMZKXYMEM-UHFFFAOYSA-N
MW360.40 g/mol
LogP2.17
Rot. Bonds7

About 3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile

3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile (PubChem CID 4826471) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile
PubChem CID4826471
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile
SMILESCOc1ccc(-c2nnc(SCC(=O)C(C#N)=C(C)N)o2)cc1OC
InChIInChI=1S/C16H16N4O4S/c1-9(18)11(7-17)12(21)8-25-16-20-19-15(24-16)10-4-5-13(22-2)14(6-10)23-3/h4-6H,8,18H2,1-3H3
InChIKeyTXVDUYMZKXYMEM-UHFFFAOYSA-N
XLogP2.17
TPSA124.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 1164106
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,4,5-tetramethylphenyl)ethanone
CID 9362151
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3,5,6-tetramethylphenyl)ethanone
CID 1139697
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7458141
N-cyclopentyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1139685
N-[[(2S)-butan-2-yl]carbamoyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9362357
1-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 5187410
1-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]imidazolidin-2-one
CID 9362147
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 4015383
1-(3,4-dimethoxyphenyl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 7277473
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3708224
6-amino-5-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 4040991

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile?
The IUPAC name of 3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile (CID 4826471) is 3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile.
What is the SMILES notation for 3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile?
The canonical SMILES for 3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile is COc1ccc(-c2nnc(SCC(=O)C(C#N)=C(C)N)o2)cc1OC.
What is the InChIKey of 3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile?
The InChIKey is TXVDUYMZKXYMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-9(18)11(7-17)12(21)8-25-16-20-19-15(24-16)10-4-5-13(22-2)14(6-10)23-3/h4-6H,8,18H2,1-3H3.
What are the key properties of 3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile?
3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile has a molecular weight of 360.40 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]but-2-enenitrile is sourced from PubChem (CID 4826471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).