3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole

C17H19N3O3 — CID 155952131

IUPAC3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole
SMILESc1cc2c(cc1-c1noc([C@H]3C[C@@H]3C3CCNCC3)n1)OCO2
InChIInChI=1S/C17H19N3O3/c1-2-14-15(22-9-21-14)7-11(1)16-19-17(23-20-16)13-8-12(13)10-3-5-18-6-4-10/h1-2,7,10,12-13,18H,3-6,8-9H2/t12-,13+/m1/s1
InChIKeyCIOXAHLVISMZFF-OLZOCXBDSA-N
MW313.36 g/mol
LogP2.57
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole

3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole (PubChem CID 155952131) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole
PubChem CID155952131
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole
SMILESc1cc2c(cc1-c1noc([C@H]3C[C@@H]3C3CCNCC3)n1)OCO2
InChIInChI=1S/C17H19N3O3/c1-2-14-15(22-9-21-14)7-11(1)16-19-17(23-20-16)13-8-12(13)10-3-5-18-6-4-10/h1-2,7,10,12-13,18H,3-6,8-9H2/t12-,13+/m1/s1
InChIKeyCIOXAHLVISMZFF-OLZOCXBDSA-N
XLogP2.57
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole (CID 155952131) is 3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole is c1cc2c(cc1-c1noc([C@H]3C[C@@H]3C3CCNCC3)n1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole?
The InChIKey is CIOXAHLVISMZFF-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-2-14-15(22-9-21-14)7-11(1)16-19-17(23-20-16)13-8-12(13)10-3-5-18-6-4-10/h1-2,7,10,12-13,18H,3-6,8-9H2/t12-,13+/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole has a molecular weight of 313.36 g/mol, XLogP of 2.57, 3 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-yl)-5-[(1S,2R)-2-piperidin-4-ylcyclopropyl]-1,2,4-oxadiazole is sourced from PubChem (CID 155952131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).