3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C16H18N2O5 — CID 118757413

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NC1CCOC1)C1CC(Cc2ccc3c(c2)OCO3)=NO1
InChIInChI=1S/C16H18N2O5/c19-16(17-11-3-4-20-8-11)15-7-12(18-23-15)5-10-1-2-13-14(6-10)22-9-21-13/h1-2,6,11,15H,3-5,7-9H2,(H,17,19)
InChIKeyJXYJENBGACUWOF-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.01
Rot. Bonds4

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

3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 118757413) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID118757413
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(NC1CCOC1)C1CC(Cc2ccc3c(c2)OCO3)=NO1
InChIInChI=1S/C16H18N2O5/c19-16(17-11-3-4-20-8-11)15-7-12(18-23-15)5-10-1-2-13-14(6-10)22-9-21-13/h1-2,6,11,15H,3-5,7-9H2,(H,17,19)
InChIKeyJXYJENBGACUWOF-UHFFFAOYSA-N
XLogP1.01
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(5R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26396780
1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea
CID 115755744
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
(5S)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42367205
(5R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42367208
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-1-(1-phenylpyrazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 42368144
(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
[(5S)-3-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 26277287
N-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 17392024
(3aR,5S,7aR)-1-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide
CID 97415831

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 118757413) is 3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(NC1CCOC1)C1CC(Cc2ccc3c(c2)OCO3)=NO1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is JXYJENBGACUWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c19-16(17-11-3-4-20-8-11)15-7-12(18-23-15)5-10-1-2-13-14(6-10)22-9-21-13/h1-2,6,11,15H,3-5,7-9H2,(H,17,19).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 318.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-N-(oxolan-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 118757413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).