2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide

C17H14IN3O3 — CID 50874673

IUPAC2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
SMILESCOc1ccc(-c2noc(CNC(=O)c3ccccc3I)n2)cc1
InChIInChI=1S/C17H14IN3O3/c1-23-12-8-6-11(7-9-12)16-20-15(24-21-16)10-19-17(22)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,19,22)
InChIKeyUHSLLIKTCWXZPG-UHFFFAOYSA-N
MW435.22 g/mol
LogP3.28
Rot. Bonds5

About 2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide

2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide (PubChem CID 50874673) has the molecular formula C17H14IN3O3 and a molecular weight of 435.22 g/mol. Its IUPAC name is 2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
PubChem CID50874673
Molecular FormulaC17H14IN3O3
Molecular Weight435.22 g/mol
Exact Mass435.01
IUPAC Name2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
SMILESCOc1ccc(-c2noc(CNC(=O)c3ccccc3I)n2)cc1
InChIInChI=1S/C17H14IN3O3/c1-23-12-8-6-11(7-9-12)16-20-15(24-21-16)10-19-17(22)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,19,22)
InChIKeyUHSLLIKTCWXZPG-UHFFFAOYSA-N
XLogP3.28
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.22
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 2997012
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylurea
CID 8895828
2-chloro-N-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 4870909
4-(2-fluorophenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxobutanamide
CID 110610667
2-(4-iodophenoxy)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 30155404
benzyl N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]carbamate
CID 110323055
2-chloro-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 4897476
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 110610658
[2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
CID 8894982
N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylbenzamide
CID 41365420
2-chloro-N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 46128986
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132654968

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide?
The IUPAC name of 2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide (CID 50874673) is 2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide.
What is the SMILES notation for 2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide?
The canonical SMILES for 2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide is COc1ccc(-c2noc(CNC(=O)c3ccccc3I)n2)cc1.
What is the InChIKey of 2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide?
The InChIKey is UHSLLIKTCWXZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O3/c1-23-12-8-6-11(7-9-12)16-20-15(24-21-16)10-19-17(22)13-4-2-3-5-14(13)18/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of 2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide?
2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide has a molecular weight of 435.22 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide is sourced from PubChem (CID 50874673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).