3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one

C22H29N3O5 — CID 24816915

IUPAC3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one
SMILESCC(C)CC(O)C1CCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)CC1
InChIInChI=1S/C22H29N3O5/c1-14(2)11-17(26)15-7-9-25(10-8-15)21(27)6-5-20-23-24-22(30-20)16-3-4-18-19(12-16)29-13-28-18/h3-4,12,14-15,17,26H,5-11,13H2,1-2H3
InChIKeyWFCFJBZCFCBPRM-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.04
Rot. Bonds7

About 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one

3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one (PubChem CID 24816915) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one
PubChem CID24816915
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one
SMILESCC(C)CC(O)C1CCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)CC1
InChIInChI=1S/C22H29N3O5/c1-14(2)11-17(26)15-7-9-25(10-8-15)21(27)6-5-20-23-24-22(30-20)16-3-4-18-19(12-16)29-13-28-18/h3-4,12,14-15,17,26H,5-11,13H2,1-2H3
InChIKeyWFCFJBZCFCBPRM-UHFFFAOYSA-N
XLogP3.04
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one (CID 24816915) is 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one is CC(C)CC(O)C1CCN(C(=O)CCc2nnc(-c3ccc4c(c3)OCO4)o2)CC1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one?
The InChIKey is WFCFJBZCFCBPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-14(2)11-17(26)15-7-9-25(10-8-15)21(27)6-5-20-23-24-22(30-20)16-3-4-18-19(12-16)29-13-28-18/h3-4,12,14-15,17,26H,5-11,13H2,1-2H3.
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one?
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one has a molecular weight of 415.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(1-hydroxy-3-methylbutyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 24816915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).