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

C18H22N4O4S — CID 4828438

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(OC)cc(-c2nnc(SCC(=O)NC(C)(C#N)C(C)C)o2)c1
InChIInChI=1S/C18H22N4O4S/c1-11(2)18(3,10-19)20-15(23)9-27-17-22-21-16(26-17)12-6-13(24-4)8-14(7-12)25-5/h6-8,11H,9H2,1-5H3,(H,20,23)
InChIKeyOGZAXIXHFTYICQ-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.90
Rot. Bonds8

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

N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4828438) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID4828438
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cc(OC)cc(-c2nnc(SCC(=O)NC(C)(C#N)C(C)C)o2)c1
InChIInChI=1S/C18H22N4O4S/c1-11(2)18(3,10-19)20-15(23)9-27-17-22-21-16(26-17)12-6-13(24-4)8-14(7-12)25-5/h6-8,11H,9H2,1-5H3,(H,20,23)
InChIKeyOGZAXIXHFTYICQ-UHFFFAOYSA-N
XLogP2.90
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2086613
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-(2-cyano-3-methylbutan-2-yl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 78524451
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2107463
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 4823844
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 4823850
4-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-ethanimidoyl-3-oxobutanenitrile
CID 7251020
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9362424
2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 3526516
N-(3-acetylphenyl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3164483
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7030064

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4828438) is N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1cc(OC)cc(-c2nnc(SCC(=O)NC(C)(C#N)C(C)C)o2)c1.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is OGZAXIXHFTYICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-11(2)18(3,10-19)20-15(23)9-27-17-22-21-16(26-17)12-6-13(24-4)8-14(7-12)25-5/h6-8,11H,9H2,1-5H3,(H,20,23).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 390.47 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4828438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).