N-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide

C8H12IN3O2 — CID 135137381

IUPACN-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
SMILESCC(N)CNC(=O)c1cc(CI)on1
InChIInChI=1S/C8H12IN3O2/c1-5(10)4-11-8(13)7-2-6(3-9)14-12-7/h2,5H,3-4,10H2,1H3,(H,11,13)
InChIKeyGDFVQFMMTQKECC-UHFFFAOYSA-N
MW309.11 g/mol
LogP0.69
Rot. Bonds4

About N-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide

N-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide (PubChem CID 135137381) has the molecular formula C8H12IN3O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is N-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
PubChem CID135137381
Molecular FormulaC8H12IN3O2
Molecular Weight309.11 g/mol
Exact Mass309.00
IUPAC NameN-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
SMILESCC(N)CNC(=O)c1cc(CI)on1
InChIInChI=1S/C8H12IN3O2/c1-5(10)4-11-8(13)7-2-6(3-9)14-12-7/h2,5H,3-4,10H2,1H3,(H,11,13)
InChIKeyGDFVQFMMTQKECC-UHFFFAOYSA-N
XLogP0.69
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-2,2-dimethylpropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
CID 135137386
N-(2-amino-2-methoxypropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
CID 135137308
N-[(2S)-3-amino-2-methylpropyl]-5-(methoxymethyl)-1,2-oxazole-3-carboxamide
CID 124685846
N-(2-aminopropyl)-5-tert-butyl-1H-pyrazole-3-carboxamide
CID 110833128
N-[(2R)-2-hydroxypropyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 83030687
5-[(cyclohexylamino)methyl]-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 23732152
N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
CID 163697140
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-5-methyl-1,2-oxazole-3-carboxamide;hydrochloride
CID 119526650
N-(3-aminobutyl)-5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 119499822
5-methyl-N-[(2S)-2-methyl-3-(methylamino)propyl]-1,2-oxazole-3-carboxamide
CID 97325190
5-[[methyl(propan-2-yl)amino]methyl]-1,2-oxazole-3-carbohydrazide
CID 63570255
5-[[benzyl(methyl)amino]methyl]-N-(2-hydroxypropyl)-1,2-oxazole-3-carboxamide
CID 56721983

Frequently Asked Questions

What is the IUPAC name of N-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide (CID 135137381) is N-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide is CC(N)CNC(=O)c1cc(CI)on1.
What is the InChIKey of N-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is GDFVQFMMTQKECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O2/c1-5(10)4-11-8(13)7-2-6(3-9)14-12-7/h2,5H,3-4,10H2,1H3,(H,11,13).
What are the key properties of N-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide?
N-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 309.11 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminopropyl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135137381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).