(5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C13H14ClFN2O3 — CID 7259831

IUPAC(5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOCCNC(=O)[C@@H]1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C13H14ClFN2O3/c1-19-6-5-16-13(18)11-7-10(17-20-11)12-8(14)3-2-4-9(12)15/h2-4,11H,5-7H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyWOQIMGNZNOJZIS-NSHDSACASA-N
MW300.72 g/mol
LogP1.73
Rot. Bonds5

About (5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 7259831) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is (5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID7259831
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name(5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCOCCNC(=O)[C@@H]1CC(c2c(F)cccc2Cl)=NO1
InChIInChI=1S/C13H14ClFN2O3/c1-19-6-5-16-13(18)11-7-10(17-20-11)12-8(14)3-2-4-9(12)15/h2-4,11H,5-7H2,1H3,(H,16,18)/t11-/m0/s1
InChIKeyWOQIMGNZNOJZIS-NSHDSACASA-N
XLogP1.73
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N-prop-2-enyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158048
(5S)-3-(4-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 7462862
3-(2-chloro-6-fluorophenyl)-N-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158036
(5R)-3-(2-chloro-6-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093600
(5S)-3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093568
3-(2-chloro-6-fluorophenyl)-N-(3-chloro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489483
3-(2-chloro-6-fluorophenyl)-N-(5-chloro-2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3158034
3-(2-chloro-6-fluorophenyl)-N-(2-methoxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19489524
(5S)-3-(2-chloro-6-fluorophenyl)-N-cyclohexyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093576
(5S)-N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 40503587
(5R)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-5-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 1093551
3-(2-chloro-6-fluorophenyl)-N-(2,5-dimethylpyrazol-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 19491366

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 7259831) is (5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COCCNC(=O)[C@@H]1CC(c2c(F)cccc2Cl)=NO1.
What is the InChIKey of (5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is WOQIMGNZNOJZIS-NSHDSACASA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c1-19-6-5-16-13(18)11-7-10(17-20-11)12-8(14)3-2-4-9(12)15/h2-4,11H,5-7H2,1H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 300.72 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 7259831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).