3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole

C17H20N4O3 — CID 136570104

IUPAC3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole
SMILESc1cc2c(cc1-c1noc(CN3CCCC34CCNC4)n1)OCO2
InChIInChI=1S/C17H20N4O3/c1-4-17(5-6-18-10-17)21(7-1)9-15-19-16(20-24-15)12-2-3-13-14(8-12)23-11-22-13/h2-3,8,18H,1,4-7,9-11H2
InChIKeyGIUTYJYNLVQVNT-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.79
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 136570104) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID136570104
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole
SMILESc1cc2c(cc1-c1noc(CN3CCCC34CCNC4)n1)OCO2
InChIInChI=1S/C17H20N4O3/c1-4-17(5-6-18-10-17)21(7-1)9-15-19-16(20-24-15)12-2-3-13-14(8-12)23-11-22-13/h2-3,8,18H,1,4-7,9-11H2
InChIKeyGIUTYJYNLVQVNT-UHFFFAOYSA-N
XLogP1.79
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 136570099
5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-3-thiophen-3-yl-1,2,4-oxadiazole
CID 136570102
5-(1,4-diazaspiro[5.5]undecan-1-ylmethyl)-3-(furan-2-yl)-1,2,4-oxadiazole
CID 119933216
3-(1,3-benzodioxol-5-yl)-5-[(2-cyclobutylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazole
CID 127279165
1-(1,3-benzodioxol-5-yl)-N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropan-1-amine
CID 166198897
(2R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 95298703
3-(1,3-benzodioxol-5-yl)-5-[[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 26334564
[(3R)-1-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-yl]-phenylmethanone
CID 26316620
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 28734557
N-(1,3-benzodioxol-5-yl)-2-(1,4-diazaspiro[5.5]undecan-1-yl)acetamide
CID 119933392
3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole
CID 155952131

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole (CID 136570104) is 3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole is c1cc2c(cc1-c1noc(CN3CCCC34CCNC4)n1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is GIUTYJYNLVQVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-4-17(5-6-18-10-17)21(7-1)9-15-19-16(20-24-15)12-2-3-13-14(8-12)23-11-22-13/h2-3,8,18H,1,4-7,9-11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 328.37 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-(1,7-diazaspiro[4.4]nonan-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 136570104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).