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2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole

C18H18N4O4 — CID 154762091

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole
SMILESCn1ccnc1[C@@H]1OCCC[C@H]1c1nnc(-c2cccc3c2OCO3)o1
InChIInChI=1S/C18H18N4O4/c1-22-8-7-19-16(22)15-12(5-3-9-23-15)18-21-20-17(26-18)11-4-2-6-13-14(11)25-10-24-13/h2,4,6-8,12,15H,3,5,9-10H2,1H3/t12-,15-/m1/s1
InChIKeySPHRNHXVJLNZSW-IUODEOHRSA-N
MW354.37 g/mol
LogP2.83
Rot. Bonds3

About 2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole

2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole (PubChem CID 154762091) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole
PubChem CID154762091
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole
SMILESCn1ccnc1[C@@H]1OCCC[C@H]1c1nnc(-c2cccc3c2OCO3)o1
InChIInChI=1S/C18H18N4O4/c1-22-8-7-19-16(22)15-12(5-3-9-23-15)18-21-20-17(26-18)11-4-2-6-13-14(11)25-10-24-13/h2,4,6-8,12,15H,3,5,9-10H2,1H3/t12-,15-/m1/s1
InChIKeySPHRNHXVJLNZSW-IUODEOHRSA-N
XLogP2.83
TPSA84.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole (CID 154762091) is 2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole is Cn1ccnc1[C@@H]1OCCC[C@H]1c1nnc(-c2cccc3c2OCO3)o1.
What is the InChIKey of 2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole?
The InChIKey is SPHRNHXVJLNZSW-IUODEOHRSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-22-8-7-19-16(22)15-12(5-3-9-23-15)18-21-20-17(26-18)11-4-2-6-13-14(11)25-10-24-13/h2,4,6-8,12,15H,3,5,9-10H2,1H3/t12-,15-/m1/s1.
What are the key properties of 2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole has a molecular weight of 354.37 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-yl)-5-[(2R,3R)-2-(1-methylimidazol-2-yl)oxan-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 154762091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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