2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide

C12H12IN3O2 — CID 5182510

IUPAC2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)Nc2ccc(I)cc2)co1
InChIInChI=1S/C12H12IN3O2/c1-7(14)12-16-10(6-18-12)11(17)15-9-4-2-8(13)3-5-9/h2-7H,14H2,1H3,(H,15,17)
InChIKeySTTNKGCLBADUFN-UHFFFAOYSA-N
MW357.15 g/mol
LogP2.55
Rot. Bonds3

About 2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide

2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 5182510) has the molecular formula C12H12IN3O2 and a molecular weight of 357.15 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide
PubChem CID5182510
Molecular FormulaC12H12IN3O2
Molecular Weight357.15 g/mol
Exact Mass357.00
IUPAC Name2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)Nc2ccc(I)cc2)co1
InChIInChI=1S/C12H12IN3O2/c1-7(14)12-16-10(6-18-12)11(17)15-9-4-2-8(13)3-5-9/h2-7H,14H2,1H3,(H,15,17)
InChIKeySTTNKGCLBADUFN-UHFFFAOYSA-N
XLogP2.55
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-amino-2-hydroxypropyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide
CID 3862698
2-(1-amino-2-methylpropyl)-N-(4-bromophenyl)-1,3-oxazole-4-carboxamide
CID 3827756
2-(1-amino-2-methylpropyl)-N-(3,4-dimethylphenyl)-1,3-oxazole-4-carboxamide
CID 3847870
2-(1-amino-3-methylbutyl)-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 3435152
2-(1-aminopropyl)-N-(4-tert-butylphenyl)-1,3-oxazole-4-carboxamide
CID 3780432
N-[4-(4-aminobenzoyl)phenyl]-2-(1-amino-2-hydroxypropyl)-1,3-oxazole-4-carboxamide
CID 3864832
2-(1-amino-2-hydroxyethyl)-N-(3,4-dimethylphenyl)-1,3-oxazole-4-carboxamide
CID 3695546
2-(1-aminoethyl)-N-benzhydryl-1,3-oxazole-4-carboxamide
CID 5103089
2-(1-amino-2-methylbutyl)-N-[4-[2-(4-aminophenyl)ethyl]phenyl]-1,3-oxazole-4-carboxamide
CID 3866544
2-(1-aminoethyl)-N-(2,2-diphenylethyl)-1,3-oxazole-4-carboxamide
CID 3672043
2-(1-amino-3-methylsulfanylpropyl)-N-(4-chlorophenyl)-1,3-oxazole-4-carboxamide
CID 3388848
2-(6-amino-3-pyridinyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide
CID 3273917

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide (CID 5182510) is 2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide is CC(N)c1nc(C(=O)Nc2ccc(I)cc2)co1.
What is the InChIKey of 2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is STTNKGCLBADUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12IN3O2/c1-7(14)12-16-10(6-18-12)11(17)15-9-4-2-8(13)3-5-9/h2-7H,14H2,1H3,(H,15,17).
What are the key properties of 2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide?
2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 357.15 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-N-(4-iodophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 5182510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).