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

C16H10IN3O2 — CID 168521686

IUPAC2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESN#CCC(=O)Nc1ccc2oc(-c3cccc(I)c3)nc2c1
InChIInChI=1S/C16H10IN3O2/c17-11-3-1-2-10(8-11)16-20-13-9-12(4-5-14(13)22-16)19-15(21)6-7-18/h1-5,8-9H,6H2,(H,19,21)
InChIKeyNGCXCTSMTSOSQH-UHFFFAOYSA-N
MW403.18 g/mol
LogP3.95
Rot. Bonds3

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

2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide (PubChem CID 168521686) has the molecular formula C16H10IN3O2 and a molecular weight of 403.18 g/mol. Its IUPAC name is 2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
PubChem CID168521686
Molecular FormulaC16H10IN3O2
Molecular Weight403.18 g/mol
Exact Mass402.98
IUPAC Name2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
SMILESN#CCC(=O)Nc1ccc2oc(-c3cccc(I)c3)nc2c1
InChIInChI=1S/C16H10IN3O2/c17-11-3-1-2-10(8-11)16-20-13-9-12(4-5-14(13)22-16)19-15(21)6-7-18/h1-5,8-9H,6H2,(H,19,21)
InChIKeyNGCXCTSMTSOSQH-UHFFFAOYSA-N
XLogP3.95
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.18
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 168522173
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]pentanamide
CID 23964998
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 3095595
2-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]hydrazinylidene]propanedinitrile
CID 169339225
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-propoxybenzamide
CID 23908646
2-(4-butan-2-ylphenoxy)-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 21167958
2-chloro-N-[2-(4-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 91683535
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
2-phenyl-N-(2-phenyl-1,3-benzoxazol-5-yl)acetamide
CID 3013315
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 43913624
3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3669842
N-[[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-propoxybenzamide
CID 43913326

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide?
The IUPAC name of 2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide (CID 168521686) is 2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide.
What is the SMILES notation for 2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide?
The canonical SMILES for 2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide is N#CCC(=O)Nc1ccc2oc(-c3cccc(I)c3)nc2c1.
What is the InChIKey of 2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide?
The InChIKey is NGCXCTSMTSOSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10IN3O2/c17-11-3-1-2-10(8-11)16-20-13-9-12(4-5-14(13)22-16)19-15(21)6-7-18/h1-5,8-9H,6H2,(H,19,21).
What are the key properties of 2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide?
2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide has a molecular weight of 403.18 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide is sourced from PubChem (CID 168521686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).