azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile

C22H24N4O — CID 157422446

IUPACazetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile
SMILESC1CNC1.N#Cc1ccccc1-c1ccc2oc(CCN3CCC3)nc2c1
InChIInChI=1S/C19H17N3O.C3H7N/c20-13-15-4-1-2-5-16(15)14-6-7-18-17(12-14)21-19(23-18)8-11-22-9-3-10-22;1-2-4-3-1/h1-2,4-7,12H,3,8-11H2;4H,1-3H2
InChIKeyBPOKHIZPAGZKSL-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.59
Rot. Bonds4

About azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile

azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile (PubChem CID 157422446) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile.

Molecular Properties

Compound Nameazetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile
PubChem CID157422446
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Nameazetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile
SMILESC1CNC1.N#Cc1ccccc1-c1ccc2oc(CCN3CCC3)nc2c1
InChIInChI=1S/C19H17N3O.C3H7N/c20-13-15-4-1-2-5-16(15)14-6-7-18-17(12-14)21-19(23-18)8-11-22-9-3-10-22;1-2-4-3-1/h1-2,4-7,12H,3,8-11H2;4H,1-3H2
InChIKeyBPOKHIZPAGZKSL-UHFFFAOYSA-N
XLogP3.59
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The IUPAC name of azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile (CID 157422446) is azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile.
What is the SMILES notation for azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The canonical SMILES for azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile is C1CNC1.N#Cc1ccccc1-c1ccc2oc(CCN3CCC3)nc2c1.
What is the InChIKey of azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
The InChIKey is BPOKHIZPAGZKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O.C3H7N/c20-13-15-4-1-2-5-16(15)14-6-7-18-17(12-14)21-19(23-18)8-11-22-9-3-10-22;1-2-4-3-1/h1-2,4-7,12H,3,8-11H2;4H,1-3H2.
What are the key properties of azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile?
azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile has a molecular weight of 360.46 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine;2-[2-[2-(azetidin-1-yl)ethyl]-1,3-benzoxazol-5-yl]benzonitrile is sourced from PubChem (CID 157422446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).