5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

C15H16N2O4 — CID 72911667

IUPAC5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
SMILESc1cc2c(cc1CCc1nc(C3CCOC3)no1)OCO2
InChIInChI=1S/C15H16N2O4/c1-3-12-13(20-9-19-12)7-10(1)2-4-14-16-15(17-21-14)11-5-6-18-8-11/h1,3,7,11H,2,4-6,8-9H2
InChIKeyYSYDXFGZMBICDO-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.09
Rot. Bonds4

About 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole (PubChem CID 72911667) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
PubChem CID72911667
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
SMILESc1cc2c(cc1CCc1nc(C3CCOC3)no1)OCO2
InChIInChI=1S/C15H16N2O4/c1-3-12-13(20-9-19-12)7-10(1)2-4-14-16-15(17-21-14)11-5-6-18-8-11/h1,3,7,11H,2,4-6,8-9H2
InChIKeyYSYDXFGZMBICDO-UHFFFAOYSA-N
XLogP2.09
TPSA66.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazol-5-yl]ethyl]phenol
CID 97444140
5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72875211
5-[2-(4-methoxyphenyl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 72919183
5-[2-(1-methylpyrazol-4-yl)ethyl]-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97435565
3-[(3S)-oxolan-3-yl]-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-1,2,4-oxadiazole
CID 97444905
5-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 167877520
3-(3-methylphenyl)-5-[2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazole
CID 72846499
5-(1,3-benzodioxol-5-ylmethyl)-3-(3-chlorocyclobutyl)-1,2,4-oxadiazole
CID 167912151
2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740545
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 56811259
6-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 65330439
5-(2-cyclohexylethyl)-3-[(3R)-oxolan-3-yl]-1,2,4-oxadiazole
CID 97436910

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole (CID 72911667) is 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole is c1cc2c(cc1CCc1nc(C3CCOC3)no1)OCO2.
What is the InChIKey of 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole?
The InChIKey is YSYDXFGZMBICDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-12-13(20-9-19-12)7-10(1)2-4-14-16-15(17-21-14)11-5-6-18-8-11/h1,3,7,11H,2,4-6,8-9H2.
What are the key properties of 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole?
5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole has a molecular weight of 288.30 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 72911667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).