(5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C17H15FN2O3 — CID 40638495

IUPAC(5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccc(O)c(NC(=O)[C@@H]2CC(c3ccccc3F)=NO2)c1
InChIInChI=1S/C17H15FN2O3/c1-10-6-7-15(21)14(8-10)19-17(22)16-9-13(20-23-16)11-4-2-3-5-12(11)18/h2-8,16,21H,9H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyIZQDWXMBNMNPAW-INIZCTEOSA-N
MW314.32 g/mol
LogP2.97
Rot. Bonds3

About (5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 40638495) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is (5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID40638495
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Name(5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCc1ccc(O)c(NC(=O)[C@@H]2CC(c3ccccc3F)=NO2)c1
InChIInChI=1S/C17H15FN2O3/c1-10-6-7-15(21)14(8-10)19-17(22)16-9-13(20-23-16)11-4-2-3-5-12(11)18/h2-8,16,21H,9H2,1H3,(H,19,22)/t16-/m0/s1
InChIKeyIZQDWXMBNMNPAW-INIZCTEOSA-N
XLogP2.97
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-N-(2-hydroxy-5-methylphenyl)-3-(2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 135829493
(5R)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093551
(5R)-3-(2-fluorophenyl)-N-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638520
(5R)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-hydroxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093553
N-(2-hydroxy-5-methylphenyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 17095632
(5S)-N-ethyl-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 93143687
3-(2-fluorophenyl)-N-propan-2-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 20869151
(5R)-N-(5-bromo-2-hydroxyphenyl)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638390
(5S)-N-cyclohexyl-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40638531
3-(3-bromophenyl)-N-(2-fluoro-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19495548
3-(2-chloro-6-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489524
3-(2-fluorophenyl)-N-(2-methylpropyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 20869153

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 40638495) is (5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is Cc1ccc(O)c(NC(=O)[C@@H]2CC(c3ccccc3F)=NO2)c1.
What is the InChIKey of (5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is IZQDWXMBNMNPAW-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-10-6-7-15(21)14(8-10)19-17(22)16-9-13(20-23-16)11-4-2-3-5-12(11)18/h2-8,16,21H,9H2,1H3,(H,19,22)/t16-/m0/s1.
What are the key properties of (5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 314.32 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 40638495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).