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

C17H14IN3O2S — CID 126162626

IUPACN-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
SMILESCc1ccc(-c2nn(CC(=O)Nc3ccc(I)cc3)c(=S)o2)cc1
InChIInChI=1S/C17H14IN3O2S/c1-11-2-4-12(5-3-11)16-20-21(17(24)23-16)10-15(22)19-14-8-6-13(18)7-9-14/h2-9H,10H2,1H3,(H,19,22)
InChIKeySAMLKQJXYZOYBL-UHFFFAOYSA-N
MW451.29 g/mol
LogP4.42
Rot. Bonds4

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

N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (PubChem CID 126162626) has the molecular formula C17H14IN3O2S and a molecular weight of 451.29 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
PubChem CID126162626
Molecular FormulaC17H14IN3O2S
Molecular Weight451.29 g/mol
Exact Mass450.99
IUPAC NameN-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
SMILESCc1ccc(-c2nn(CC(=O)Nc3ccc(I)cc3)c(=S)o2)cc1
InChIInChI=1S/C17H14IN3O2S/c1-11-2-4-12(5-3-11)16-20-21(17(24)23-16)10-15(22)19-14-8-6-13(18)7-9-14/h2-9H,10H2,1H3,(H,19,22)
InChIKeySAMLKQJXYZOYBL-UHFFFAOYSA-N
XLogP4.42
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126164686
methyl 3-[[2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetyl]amino]benzoate
CID 126181085
N-(2-methoxyphenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126171318
2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126168566
3-(anilinomethyl)-5-(4-methylphenyl)-1,3,4-oxadiazole-2-thione
CID 12929477
N-[(1S,2R)-2-methylcyclohexyl]-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126169040
4-[[2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 27040218
2-(3,5-dibromopyrazol-1-yl)-N-(4-methylphenyl)acetamide
CID 114692612
N-(4-ethoxyphenyl)-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 9040319
N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126176088
3-(anilinomethyl)-5-(4-hydroxyphenyl)-1,3,4-oxadiazole-2-thione
CID 135406139
N-(4-bromo-3-methylphenyl)-2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetamide
CID 46420592

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The IUPAC name of N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (CID 126162626) is N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is Cc1ccc(-c2nn(CC(=O)Nc3ccc(I)cc3)c(=S)o2)cc1.
What is the InChIKey of N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The InChIKey is SAMLKQJXYZOYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O2S/c1-11-2-4-12(5-3-11)16-20-21(17(24)23-16)10-15(22)19-14-8-6-13(18)7-9-14/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide has a molecular weight of 451.29 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 126162626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).