3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one

C22H28ClN3O3 — CID 24793080

IUPAC3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
SMILESCOCC1CCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)CC1
InChIInChI=1S/C22H28ClN3O3/c1-28-15-16-9-13-26(14-10-16)20(27)8-7-19-24-25-21(29-19)22(11-2-12-22)17-3-5-18(23)6-4-17/h3-6,16H,2,7-15H2,1H3
InChIKeyUHKFVLFLTUBQLO-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.01
Rot. Bonds7

About 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one

3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one (PubChem CID 24793080) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
PubChem CID24793080
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one
SMILESCOCC1CCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)CC1
InChIInChI=1S/C22H28ClN3O3/c1-28-15-16-9-13-26(14-10-16)20(27)8-7-19-24-25-21(29-19)22(11-2-12-22)17-3-5-18(23)6-4-17/h3-6,16H,2,7-15H2,1H3
InChIKeyUHKFVLFLTUBQLO-UHFFFAOYSA-N
XLogP4.01
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one (CID 24793080) is 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one is COCC1CCN(C(=O)CCc2nnc(C3(c4ccc(Cl)cc4)CCC3)o2)CC1.
What is the InChIKey of 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one?
The InChIKey is UHKFVLFLTUBQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-28-15-16-9-13-26(14-10-16)20(27)8-7-19-24-25-21(29-19)22(11-2-12-22)17-3-5-18(23)6-4-17/h3-6,16H,2,7-15H2,1H3.
What are the key properties of 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one?
3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one has a molecular weight of 417.94 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl]-1-[4-(methoxymethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 24793080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).