3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide

C10H16N4O4+2 — CID 57017575

IUPAC3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide
SMILESNC(=O)C1=[N+](CC[N+]2=C(C(N)=O)OCC2)CCO1
InChIInChI=1S/C10H14N4O4/c11-7(15)9-13(3-5-17-9)1-2-14-4-6-18-10(14)8(12)16/h1-6H2,(H2-2,11,12,15,16)/p+2
InChIKeyLXXXRPRIXFYRTD-UHFFFAOYSA-P
MW256.26 g/mol
LogP-3.16
Rot. Bonds5

About 3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide

3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide (PubChem CID 57017575) has the molecular formula C10H16N4O4+2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide.

Molecular Properties

Compound Name3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide
PubChem CID57017575
Molecular FormulaC10H16N4O4+2
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide
SMILESNC(=O)C1=[N+](CC[N+]2=C(C(N)=O)OCC2)CCO1
InChIInChI=1S/C10H14N4O4/c11-7(15)9-13(3-5-17-9)1-2-14-4-6-18-10(14)8(12)16/h1-6H2,(H2-2,11,12,15,16)/p+2
InChIKeyLXXXRPRIXFYRTD-UHFFFAOYSA-P
XLogP-3.16
TPSA110.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-3.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide 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

N-[2-[4,5-dihydro-1,3-oxazole-2-carbonyl(methyl)amino]ethyl]-N-methyl-4,5-dihydro-1,3-oxazole-2-carboxamide
CID 22101603
N-[2-(4,5-dihydro-1,3-oxazole-2-carbonylamino)ethyl]-4,5-dihydro-1,3-oxazole-2-carboxamide
CID 22101629
3-[2-(2-Carbamoyl-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4-methyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide
CID 57104626

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide?
The IUPAC name of 3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide (CID 57017575) is 3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide.
What is the SMILES notation for 3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide?
The canonical SMILES for 3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide is NC(=O)C1=[N+](CC[N+]2=C(C(N)=O)OCC2)CCO1.
What is the InChIKey of 3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide?
The InChIKey is LXXXRPRIXFYRTD-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H14N4O4/c11-7(15)9-13(3-5-17-9)1-2-14-4-6-18-10(14)8(12)16/h1-6H2,(H2-2,11,12,15,16)/p+2.
What are the key properties of 3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide?
3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide has a molecular weight of 256.26 g/mol, XLogP of -3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-carbamoyl-4,5-dihydro-1,3-oxazol-3-ium-3-yl)ethyl]-4,5-dihydro-1,3-oxazol-3-ium-2-carboxamide is sourced from PubChem (CID 57017575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).