(5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H24FN3O4 — CID 93128382

IUPAC(5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C22H24FN3O4/c1-29-11-10-24-21(27)19(12-15-6-3-2-4-7-15)25-22(28)20-14-18(26-30-20)16-8-5-9-17(23)13-16/h2-9,13,19-20H,10-12,14H2,1H3,(H,24,27)(H,25,28)/t19-,20+/m1/s1
InChIKeyYCMVHMFXSQZERL-UXHICEINSA-N
MW413.45 g/mol
LogP1.81
Rot. Bonds9

About (5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 93128382) has the molecular formula C22H24FN3O4 and a molecular weight of 413.45 g/mol. Its IUPAC name is (5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID93128382
Molecular FormulaC22H24FN3O4
Molecular Weight413.45 g/mol
Exact Mass413.18
IUPAC Name(5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C22H24FN3O4/c1-29-11-10-24-21(27)19(12-15-6-3-2-4-7-15)25-22(28)20-14-18(26-30-20)16-8-5-9-17(23)13-16/h2-9,13,19-20H,10-12,14H2,1H3,(H,24,27)(H,25,28)/t19-,20+/m1/s1
InChIKeyYCMVHMFXSQZERL-UXHICEINSA-N
XLogP1.81
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-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

3-(4-fluorophenyl)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42816609
3-(4-methoxyphenyl)-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42816777
N-[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42816610
(5S)-3-(4-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7462862
2-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 78600802
N-[(3-fluoro-4-methylphenyl)methyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071810
3-(3-fluorophenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55644791
3-(3-fluorophenyl)-N-(2-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068940
(5R)-N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 38997216
(5R)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 38997214
3-(3-fluorophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43071660
N-(3-acetamidophenyl)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 43068886

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 93128382) is (5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is COCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CC(c2cccc(F)c2)=NO1.
What is the InChIKey of (5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is YCMVHMFXSQZERL-UXHICEINSA-N. The full InChI is InChI=1S/C22H24FN3O4/c1-29-11-10-24-21(27)19(12-15-6-3-2-4-7-15)25-22(28)20-14-18(26-30-20)16-8-5-9-17(23)13-16/h2-9,13,19-20H,10-12,14H2,1H3,(H,24,27)(H,25,28)/t19-,20+/m1/s1.
What are the key properties of (5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3-fluorophenyl)-N-[(2R)-1-(2-methoxyethylamino)-1-oxo-3-phenylpropan-2-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 93128382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).