4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile

C16H16N4O4S — CID 7251020

IUPAC4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2cc(OC)cc(OC)c2)o1
InChIInChI=1S/C16H16N4O4S/c1-9(18)13(7-17)14(21)8-25-16-20-19-15(24-16)10-4-11(22-2)6-12(5-10)23-3/h4-6,13,18H,8H2,1-3H3/b18-9+
InChIKeyIOWAEDWQPOUEOH-GIJQJNRQSA-N
MW360.40 g/mol
LogP2.59
Rot. Bonds8

About 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile

4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile (PubChem CID 7251020) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
PubChem CID7251020
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
SMILES[H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2cc(OC)cc(OC)c2)o1
InChIInChI=1S/C16H16N4O4S/c1-9(18)13(7-17)14(21)8-25-16-20-19-15(24-16)10-4-11(22-2)6-12(5-10)23-3/h4-6,13,18H,8H2,1-3H3/b18-9+
InChIKeyIOWAEDWQPOUEOH-GIJQJNRQSA-N
XLogP2.59
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 4823844
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4828438
N-tert-butyl-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1173001
N-[(2S)-butan-2-yl]-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7683443
N-(3-acetylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3164483
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 1172988
2-(2,2-dimethoxyethylsulfanyl)-5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazole
CID 86806278
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]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 3323670
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 3526516
ethyl (2R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanoate
CID 7220923
propan-2-yl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 861527

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
The IUPAC name of 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile (CID 7251020) is 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile.
What is the SMILES notation for 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
The canonical SMILES for 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile is [H]/N=C(\C)C(C#N)C(=O)CSc1nnc(-c2cc(OC)cc(OC)c2)o1.
What is the InChIKey of 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
The InChIKey is IOWAEDWQPOUEOH-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H16N4O4S/c1-9(18)13(7-17)14(21)8-25-16-20-19-15(24-16)10-4-11(22-2)6-12(5-10)23-3/h4-6,13,18H,8H2,1-3H3/b18-9+.
What are the key properties of 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile?
4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile has a molecular weight of 360.40 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile is sourced from PubChem (CID 7251020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).