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

C18H16IN3O3S — CID 126164686

IUPACN-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
SMILESCc1ccc(OCc2nn(CC(=O)Nc3ccc(I)cc3)c(=S)o2)cc1
InChIInChI=1S/C18H16IN3O3S/c1-12-2-8-15(9-3-12)24-11-17-21-22(18(26)25-17)10-16(23)20-14-6-4-13(19)5-7-14/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeyRDHUFJVRHFBVFB-UHFFFAOYSA-N
MW481.32 g/mol
LogP4.34
Rot. Bonds6

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

N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (PubChem CID 126164686) has the molecular formula C18H16IN3O3S and a molecular weight of 481.32 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
PubChem CID126164686
Molecular FormulaC18H16IN3O3S
Molecular Weight481.32 g/mol
Exact Mass481.00
IUPAC NameN-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
SMILESCc1ccc(OCc2nn(CC(=O)Nc3ccc(I)cc3)c(=S)o2)cc1
InChIInChI=1S/C18H16IN3O3S/c1-12-2-8-15(9-3-12)24-11-17-21-22(18(26)25-17)10-16(23)20-14-6-4-13(19)5-7-14/h2-9H,10-11H2,1H3,(H,20,23)
InChIKeyRDHUFJVRHFBVFB-UHFFFAOYSA-N
XLogP4.34
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.32
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126168566
N-(3-bromo-4-chlorophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126176088
N-(4-iodophenyl)-2-[5-(4-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126162626
2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126164211
2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(3-methylphenyl)acetamide
CID 4751381
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[5-[(3-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126157731
2-[5-(phenoxymethyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(2-phenylethyl)acetamide
CID 126163817
2-[5-[(2,4-dichlorophenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 4752350
N-(4-hydroxy-3-nitrophenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126177735
[2-(4-methylanilino)-2-oxoethyl] 2-(4-iodophenoxy)acetate
CID 55327028
N-(4-bromo-2-methylphenyl)-2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide
CID 126181899
2-[5-[(2-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 126173985

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The IUPAC name of N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide (CID 126164686) is N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is Cc1ccc(OCc2nn(CC(=O)Nc3ccc(I)cc3)c(=S)o2)cc1.
What is the InChIKey of N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
The InChIKey is RDHUFJVRHFBVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16IN3O3S/c1-12-2-8-15(9-3-12)24-11-17-21-22(18(26)25-17)10-16(23)20-14-6-4-13(19)5-7-14/h2-9H,10-11H2,1H3,(H,20,23).
What are the key properties of N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide?
N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide has a molecular weight of 481.32 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2-[5-[(4-methylphenoxy)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 126164686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).