(5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H19FN2O4 — CID 94669806

IUPAC(5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCc1cc(F)cc2c1OCOC2)[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C20H19FN2O4/c21-16-8-14(19-15(9-16)11-25-12-26-19)6-7-22-20(24)18-10-17(23-27-18)13-4-2-1-3-5-13/h1-5,8-9,18H,6-7,10-12H2,(H,22,24)/t18-/m0/s1
InChIKeyJMMXOWJDRFTTIK-SFHVURJKSA-N
MW370.38 g/mol
LogP2.54
Rot. Bonds5

About (5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 94669806) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is (5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID94669806
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name(5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCCc1cc(F)cc2c1OCOC2)[C@@H]1CC(c2ccccc2)=NO1
InChIInChI=1S/C20H19FN2O4/c21-16-8-14(19-15(9-16)11-25-12-26-19)6-7-22-20(24)18-10-17(23-27-18)13-4-2-1-3-5-13/h1-5,8-9,18H,6-7,10-12H2,(H,22,24)/t18-/m0/s1
InChIKeyJMMXOWJDRFTTIK-SFHVURJKSA-N
XLogP2.54
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975222
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxolane-3-carboxamide
CID 86850812
(5S)-N-[(2-fluorophenyl)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 30216143
(5R)-N-[(2-fluorophenyl)methyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 30216146
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55666093
2-benzoyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]benzamide
CID 55841999
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199169
N-[2-(1H-imidazol-2-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 115649628
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxyphenyl)acetamide
CID 86865764
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 60513202
3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 60547529

Frequently Asked Questions

What is the IUPAC name of (5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 94669806) is (5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCCc1cc(F)cc2c1OCOC2)[C@@H]1CC(c2ccccc2)=NO1.
What is the InChIKey of (5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is JMMXOWJDRFTTIK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19FN2O4/c21-16-8-14(19-15(9-16)11-25-12-26-19)6-7-22-20(24)18-10-17(23-27-18)13-4-2-1-3-5-13/h1-5,8-9,18H,6-7,10-12H2,(H,22,24)/t18-/m0/s1.
What are the key properties of (5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 94669806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).