(5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C20H20N2O4 — CID 42367208

IUPAC(5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@H]1CC(CCc2ccccc2)=NO1
InChIInChI=1S/C20H20N2O4/c23-20(21-12-15-7-9-17-18(10-15)25-13-24-17)19-11-16(22-26-19)8-6-14-4-2-1-3-5-14/h1-5,7,9-10,19H,6,8,11-13H2,(H,21,23)/t19-/m1/s1
InChIKeyPCOWRUHWYGTYJQ-LJQANCHMSA-N
MW352.39 g/mol
LogP2.81
Rot. Bonds6

About (5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 42367208) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID42367208
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)[C@H]1CC(CCc2ccccc2)=NO1
InChIInChI=1S/C20H20N2O4/c23-20(21-12-15-7-9-17-18(10-15)25-13-24-17)19-11-16(22-26-19)8-6-14-4-2-1-3-5-14/h1-5,7,9-10,19H,6,8,11-13H2,(H,21,23)/t19-/m1/s1
InChIKeyPCOWRUHWYGTYJQ-LJQANCHMSA-N
XLogP2.81
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42367205
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26396780
3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 45229136
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42499881
1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-cyclopropylurea
CID 42723915
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26326357
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylcyclopropane-1-carboxamide
CID 2862795
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113004370
N-(1,3-benzodioxol-5-ylmethyl)-3-(5-chloro-2,4-dimethoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 2973618
N-(1,3-benzodioxol-5-ylmethyl)-2-(N-benzylanilino)acetamide
CID 108998861
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26330704

Frequently Asked Questions

What is the IUPAC name of (5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 42367208) is (5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)[C@H]1CC(CCc2ccccc2)=NO1.
What is the InChIKey of (5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is PCOWRUHWYGTYJQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-20(21-12-15-7-9-17-18(10-15)25-13-24-17)19-11-16(22-26-19)8-6-14-4-2-1-3-5-14/h1-5,7,9-10,19H,6,8,11-13H2,(H,21,23)/t19-/m1/s1.
What are the key properties of (5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 352.39 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 42367208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).