2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide

C16H21N3O2S — CID 46367603

IUPAC2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide
SMILESCc1ccc(-c2nc(CSCC(=O)NCC(C)C)no2)cc1
InChIInChI=1S/C16H21N3O2S/c1-11(2)8-17-15(20)10-22-9-14-18-16(21-19-14)13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,17,20)
InChIKeyDNDLRXRRUCYKHE-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.05
Rot. Bonds7

About 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide

2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide (PubChem CID 46367603) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide
PubChem CID46367603
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide
SMILESCc1ccc(-c2nc(CSCC(=O)NCC(C)C)no2)cc1
InChIInChI=1S/C16H21N3O2S/c1-11(2)8-17-15(20)10-22-9-14-18-16(21-19-14)13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,17,20)
InChIKeyDNDLRXRRUCYKHE-UHFFFAOYSA-N
XLogP3.05
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetamide
CID 46367622
N-(2,4-dimethylphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetamide
CID 46367617
1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2-methylpropyl)urea
CID 53055195
N-(3-chloro-4-methoxyphenyl)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]acetamide
CID 46367648
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 49043891
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethanamine
CID 43249368
2-[(2-methylphenyl)methylsulfanyl]-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
CID 90648615
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 60541127
(2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 83194553
N-[2-(methylamino)propyl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 120827131
N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylacetamide
CID 53098206
2-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetic acid
CID 43169810

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide (CID 46367603) is 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide is Cc1ccc(-c2nc(CSCC(=O)NCC(C)C)no2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide?
The InChIKey is DNDLRXRRUCYKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11(2)8-17-15(20)10-22-9-14-18-16(21-19-14)13-6-4-12(3)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,17,20).
What are the key properties of 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide?
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide has a molecular weight of 319.43 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 46367603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).