2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide

C15H18BrN3O3 — CID 91340396

IUPAC2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NC[C@@H]1C=C(Br)NO1
InChIInChI=1S/C15H18BrN3O3/c1-10(20)18-13(7-11-5-3-2-4-6-11)15(21)17-9-12-8-14(16)19-22-12/h2-6,8,12-13,19H,7,9H2,1H3,(H,17,21)(H,18,20)/t12-,13?/m0/s1
InChIKeyQCHDCVFSSOHAOU-UEWDXFNNSA-N
MW368.23 g/mol
LogP0.99
Rot. Bonds6

About 2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide

2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide (PubChem CID 91340396) has the molecular formula C15H18BrN3O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is 2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide
PubChem CID91340396
Molecular FormulaC15H18BrN3O3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC Name2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide
SMILESCC(=O)NC(Cc1ccccc1)C(=O)NC[C@@H]1C=C(Br)NO1
InChIInChI=1S/C15H18BrN3O3/c1-10(20)18-13(7-11-5-3-2-4-6-11)15(21)17-9-12-8-14(16)19-22-12/h2-6,8,12-13,19H,7,9H2,1H3,(H,17,21)(H,18,20)/t12-,13?/m0/s1
InChIKeyQCHDCVFSSOHAOU-UEWDXFNNSA-N
XLogP0.99
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide?
The IUPAC name of 2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide (CID 91340396) is 2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide.
What is the SMILES notation for 2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide?
The canonical SMILES for 2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide is CC(=O)NC(Cc1ccccc1)C(=O)NC[C@@H]1C=C(Br)NO1.
What is the InChIKey of 2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide?
The InChIKey is QCHDCVFSSOHAOU-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H18BrN3O3/c1-10(20)18-13(7-11-5-3-2-4-6-11)15(21)17-9-12-8-14(16)19-22-12/h2-6,8,12-13,19H,7,9H2,1H3,(H,17,21)(H,18,20)/t12-,13?/m0/s1.
What are the key properties of 2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide?
2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide has a molecular weight of 368.23 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[[(5S)-3-bromo-2,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpropanamide is sourced from PubChem (CID 91340396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).