N-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide

C13H16BrN3O3 — CID 58965082

IUPACN-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide
SMILESCC(=O)NCCOC[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C13H16BrN3O3/c1-9(18)15-4-5-19-8-11-6-13(17-20-11)12-3-2-10(14)7-16-12/h2-3,7,11H,4-6,8H2,1H3,(H,15,18)/t11-/m0/s1
InChIKeyZYYYFDXCAXHDKE-NSHDSACASA-N
MW342.19 g/mol
LogP1.49
Rot. Bonds6

About N-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide

N-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide (PubChem CID 58965082) has the molecular formula C13H16BrN3O3 and a molecular weight of 342.19 g/mol. Its IUPAC name is N-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide
PubChem CID58965082
Molecular FormulaC13H16BrN3O3
Molecular Weight342.19 g/mol
Exact Mass341.04
IUPAC NameN-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide
SMILESCC(=O)NCCOC[C@@H]1CC(c2ccc(Br)cn2)=NO1
InChIInChI=1S/C13H16BrN3O3/c1-9(18)15-4-5-19-8-11-6-13(17-20-11)12-3-2-10(14)7-16-12/h2-3,7,11H,4-6,8H2,1H3,(H,15,18)/t11-/m0/s1
InChIKeyZYYYFDXCAXHDKE-NSHDSACASA-N
XLogP1.49
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide?
The IUPAC name of N-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide (CID 58965082) is N-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide?
The canonical SMILES for N-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide is CC(=O)NCCOC[C@@H]1CC(c2ccc(Br)cn2)=NO1.
What is the InChIKey of N-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide?
The InChIKey is ZYYYFDXCAXHDKE-NSHDSACASA-N. The full InChI is InChI=1S/C13H16BrN3O3/c1-9(18)15-4-5-19-8-11-6-13(17-20-11)12-3-2-10(14)7-16-12/h2-3,7,11H,4-6,8H2,1H3,(H,15,18)/t11-/m0/s1.
What are the key properties of N-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide?
N-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide has a molecular weight of 342.19 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(5S)-3-(5-bromo-2-pyridinyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]ethyl]acetamide is sourced from PubChem (CID 58965082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).