N-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide

C9H13N3O3 — CID 110682601

IUPACN-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCC(=O)NCCNC(=O)c1cnoc1C
InChIInChI=1S/C9H13N3O3/c1-6-8(5-12-15-6)9(14)11-4-3-10-7(2)13/h5H,3-4H2,1-2H3,(H,10,13)(H,11,14)
InChIKeyXFXXKTWKZWOIRO-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.15
Rot. Bonds4

About N-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide

N-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 110682601) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID110682601
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC NameN-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCC(=O)NCCNC(=O)c1cnoc1C
InChIInChI=1S/C9H13N3O3/c1-6-8(5-12-15-6)9(14)11-4-3-10-7(2)13/h5H,3-4H2,1-2H3,(H,10,13)(H,11,14)
InChIKeyXFXXKTWKZWOIRO-UHFFFAOYSA-N
XLogP-0.15
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 110682601) is N-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide is CC(=O)NCCNC(=O)c1cnoc1C.
What is the InChIKey of N-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is XFXXKTWKZWOIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6-8(5-12-15-6)9(14)11-4-3-10-7(2)13/h5H,3-4H2,1-2H3,(H,10,13)(H,11,14).
What are the key properties of N-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 211.22 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 110682601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).