N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide

C14H23IN3O2+ — CID 163697140

IUPACN-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
SMILESCCC1(CC)C(C)(NC(=O)c2cc(CI)on2)[N+]1(C)C
InChIInChI=1S/C14H22IN3O2/c1-6-14(7-2)13(3,18(14,4)5)16-12(19)11-8-10(9-15)20-17-11/h8H,6-7,9H2,1-5H3/p+1
InChIKeyVFCVEDJNHUFSOY-UHFFFAOYSA-O
MW392.26 g/mol
LogP2.70
Rot. Bonds5

About N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide

N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide (PubChem CID 163697140) has the molecular formula C14H23IN3O2+ and a molecular weight of 392.26 g/mol. Its IUPAC name is N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
PubChem CID163697140
Molecular FormulaC14H23IN3O2+
Molecular Weight392.26 g/mol
Exact Mass392.08
IUPAC NameN-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide
SMILESCCC1(CC)C(C)(NC(=O)c2cc(CI)on2)[N+]1(C)C
InChIInChI=1S/C14H22IN3O2/c1-6-14(7-2)13(3,18(14,4)5)16-12(19)11-8-10(9-15)20-17-11/h8H,6-7,9H2,1-5H3/p+1
InChIKeyVFCVEDJNHUFSOY-UHFFFAOYSA-O
XLogP2.70
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide (CID 163697140) is N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide is CCC1(CC)C(C)(NC(=O)c2cc(CI)on2)[N+]1(C)C.
What is the InChIKey of N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is VFCVEDJNHUFSOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H22IN3O2/c1-6-14(7-2)13(3,18(14,4)5)16-12(19)11-8-10(9-15)20-17-11/h8H,6-7,9H2,1-5H3/p+1.
What are the key properties of N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide?
N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 392.26 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-diethyl-1,1,2-trimethylaziridin-1-ium-2-yl)-5-(iodomethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 163697140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).