N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide

C21H15IN2O2 — CID 3095595

IUPACN-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c1
InChIInChI=1S/C21H15IN2O2/c1-13-4-2-5-14(10-13)20(25)23-17-8-9-19-18(12-17)24-21(26-19)15-6-3-7-16(22)11-15/h2-12H,1H3,(H,23,25)
InChIKeyAPWHYZMVGGNJDA-UHFFFAOYSA-N
MW454.27 g/mol
LogP5.66
Rot. Bonds3

About N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide

N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide (PubChem CID 3095595) has the molecular formula C21H15IN2O2 and a molecular weight of 454.27 g/mol. Its IUPAC name is N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
PubChem CID3095595
Molecular FormulaC21H15IN2O2
Molecular Weight454.27 g/mol
Exact Mass454.02
IUPAC NameN-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c1
InChIInChI=1S/C21H15IN2O2/c1-13-4-2-5-14(10-13)20(25)23-17-8-9-19-18(12-17)24-21(26-19)15-6-3-7-16(22)11-15/h2-12H,1H3,(H,23,25)
InChIKeyAPWHYZMVGGNJDA-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'}

Analyze N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2833240
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-propoxybenzamide
CID 23908646
3-methyl-N-[2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17127491
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 1048657
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-4-methoxy-3-nitrobenzamide
CID 2297835
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 43913624
N-[3-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3-methylbenzamide
CID 40613949
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-methylbenzamide
CID 1365709
2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 168521686
N-[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-iodobenzamide
CID 23989178
2-chloro-4-methyl-N-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23771066
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]pentanamide
CID 23964998

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide?
The IUPAC name of N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide (CID 3095595) is N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide.
What is the SMILES notation for N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide?
The canonical SMILES for N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc3oc(-c4cccc(I)c4)nc3c2)c1.
What is the InChIKey of N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide?
The InChIKey is APWHYZMVGGNJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN2O2/c1-13-4-2-5-14(10-13)20(25)23-17-8-9-19-18(12-17)24-21(26-19)15-6-3-7-16(22)11-15/h2-12H,1H3,(H,23,25).
What are the key properties of N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide?
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide 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 N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide is sourced from PubChem (CID 3095595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).