N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide

C17H14IN3O4 — CID 4149199

IUPACN-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccccc3I)o2)c(OC)c1
InChIInChI=1S/C17H14IN3O4/c1-23-10-7-8-12(14(9-10)24-2)16-20-21-17(25-16)19-15(22)11-5-3-4-6-13(11)18/h3-9H,1-2H3,(H,19,21,22)
InChIKeyPKHLMVVQVSFAGV-UHFFFAOYSA-N
MW451.22 g/mol
LogP3.61
Rot. Bonds5

About N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide

N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide (PubChem CID 4149199) has the molecular formula C17H14IN3O4 and a molecular weight of 451.22 g/mol. Its IUPAC name is N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide
PubChem CID4149199
Molecular FormulaC17H14IN3O4
Molecular Weight451.22 g/mol
Exact Mass451.00
IUPAC NameN-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3ccccc3I)o2)c(OC)c1
InChIInChI=1S/C17H14IN3O4/c1-23-10-7-8-12(14(9-10)24-2)16-20-21-17(25-16)19-15(22)11-5-3-4-6-13(11)18/h3-9H,1-2H3,(H,19,21,22)
InChIKeyPKHLMVVQVSFAGV-UHFFFAOYSA-N
XLogP3.61
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.22
LogP ≤ 53.61
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

N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,5-dimethoxybenzamide
CID 16848807
2,5-dichloro-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3402291
3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4092895
2-methoxy-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 3367763
N-[5-(2,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-iodobenzamide
CID 3645848
5-chloro-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophene-2-carboxamide
CID 4176864
4-butoxy-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4168904
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 8719065
S-[2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]amino]-2-oxoethyl] ethanethioate
CID 16949205
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40959643
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-thiophen-2-ylquinoline-4-carboxamide
CID 4303105
2,3-dimethoxy-N-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7243979

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide?
The IUPAC name of N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide (CID 4149199) is N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide.
What is the SMILES notation for N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide?
The canonical SMILES for N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide is COc1ccc(-c2nnc(NC(=O)c3ccccc3I)o2)c(OC)c1.
What is the InChIKey of N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide?
The InChIKey is PKHLMVVQVSFAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O4/c1-23-10-7-8-12(14(9-10)24-2)16-20-21-17(25-16)19-15(22)11-5-3-4-6-13(11)18/h3-9H,1-2H3,(H,19,21,22).
What are the key properties of N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide?
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide has a molecular weight of 451.22 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-iodobenzamide is sourced from PubChem (CID 4149199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).