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

C17H14IN3O3S — CID 4645773

IUPACN-(4-iodophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)o2)c1
InChIInChI=1S/C17H14IN3O3S/c1-23-14-4-2-3-11(9-14)16-20-21-17(24-16)25-10-15(22)19-13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H,19,22)
InChIKeyRNOAGWHKHAENJF-UHFFFAOYSA-N
MW467.29 g/mol
LogP4.08
Rot. Bonds6

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

N-(4-iodophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4645773) has the molecular formula C17H14IN3O3S and a molecular weight of 467.29 g/mol. Its IUPAC name is N-(4-iodophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID4645773
Molecular FormulaC17H14IN3O3S
Molecular Weight467.29 g/mol
Exact Mass466.98
IUPAC NameN-(4-iodophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)o2)c1
InChIInChI=1S/C17H14IN3O3S/c1-23-14-4-2-3-11(9-14)16-20-21-17(24-16)25-10-15(22)19-13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H,19,22)
InChIKeyRNOAGWHKHAENJF-UHFFFAOYSA-N
XLogP4.08
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-((5-(3-Hydroxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 1206453
1-(6-Methoxy-2,2,4-trimethyl-1-quinolinyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]thio]ethanone
CID 1167735
3-ethoxy-N-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
CID 1311459
1-({[5-(3-Methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio}acetyl)-1,2,3,4-tetrahydroquinoline
CID 2155716
N-(3-fluoro-2-methylphenyl)-2-({5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamide
CID 2295372
1-(4-Methoxyphenyl)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2905372
N-(4-methoxyphenyl)-2-({5-[3-(4-methoxyphenyl)propyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamide
CID 4033191
N-{4-[(1Z)-1-(hydroxyimino)ethyl]phenyl}-2-{[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide (8c)
CID 122362928
((4-Fluoro-phenyl)-{2-[5-(3-methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetyl}-amino)-acetic acid ethyl ester
CID 644711
N-(3-Chloro-phenyl)-2-[5-(4-methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetamide
CID 648851
N-(2-Methoxy-phenyl)-2-(5-p-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-acetamide
CID 656273
N-Phenyl-2-((5-phenyl-1,3,4-oxadiazol-2-yl)thio)acetamide
CID 776426

Frequently Asked Questions

What is the IUPAC name of N-(4-iodophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-iodophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4645773) is N-(4-iodophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-iodophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-iodophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1cccc(-c2nnc(SCC(=O)Nc3ccc(I)cc3)o2)c1.
What is the InChIKey of N-(4-iodophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is RNOAGWHKHAENJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O3S/c1-23-14-4-2-3-11(9-14)16-20-21-17(24-16)25-10-15(22)19-13-7-5-12(18)6-8-13/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of N-(4-iodophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-(4-iodophenyl)-2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 467.29 g/mol, XLogP of 4.08, 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-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4645773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).