3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide

C21H15IN2O2 — CID 17362639

IUPAC3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide
SMILESCc1ccccc1-c1nc2ccc(NC(=O)c3cccc(I)c3)cc2o1
InChIInChI=1S/C21H15IN2O2/c1-13-5-2-3-8-17(13)21-24-18-10-9-16(12-19(18)26-21)23-20(25)14-6-4-7-15(22)11-14/h2-12H,1H3,(H,23,25)
InChIKeyFTCYHMVHDJBVQD-UHFFFAOYSA-N
MW454.27 g/mol
LogP5.66
Rot. Bonds3

About 3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide

3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide (PubChem CID 17362639) has the molecular formula C21H15IN2O2 and a molecular weight of 454.27 g/mol. Its IUPAC name is 3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide.

Molecular Properties

Compound Name3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide
PubChem CID17362639
Molecular FormulaC21H15IN2O2
Molecular Weight454.27 g/mol
Exact Mass454.02
IUPAC Name3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide
SMILESCc1ccccc1-c1nc2ccc(NC(=O)c3cccc(I)c3)cc2o1
InChIInChI=1S/C21H15IN2O2/c1-13-5-2-3-8-17(13)21-24-18-10-9-16(12-19(18)26-21)23-20(25)14-6-4-7-15(22)11-14/h2-12H,1H3,(H,23,25)
InChIKeyFTCYHMVHDJBVQD-UHFFFAOYSA-N
XLogP5.66
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.27
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide
CID 9325948
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide
CID 135700294
2-methyl-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-1H-imidazole-5-carboxamide
CID 50966787
N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]-2-phenylacetamide
CID 9322566
2,3,4,5,6-pentafluoro-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 4105266
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 3095595
2-(2-methylphenyl)-1,3-benzoxazole-6-carboxylic acid
CID 81357419
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 1048657
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
CID 3106200
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
CID 23989178
3-iodo-N-[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
CID 1102670
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 869599

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide?
The IUPAC name of 3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide (CID 17362639) is 3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide.
What is the SMILES notation for 3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide?
The canonical SMILES for 3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide is Cc1ccccc1-c1nc2ccc(NC(=O)c3cccc(I)c3)cc2o1.
What is the InChIKey of 3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide?
The InChIKey is FTCYHMVHDJBVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN2O2/c1-13-5-2-3-8-17(13)21-24-18-10-9-16(12-19(18)26-21)23-20(25)14-6-4-7-15(22)11-14/h2-12H,1H3,(H,23,25).
What are the key properties of 3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide?
3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide has a molecular weight of 454.27 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]benzamide is sourced from PubChem (CID 17362639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).