2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile

C22H20N4O4 — CID 167876988

IUPAC2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile
SMILESCc1nnc(C2CN(C(=O)c3cccc(OCc4ccccc4C#N)c3)CCO2)o1
InChIInChI=1S/C22H20N4O4/c1-15-24-25-21(30-15)20-13-26(9-10-28-20)22(27)16-7-4-8-19(11-16)29-14-18-6-3-2-5-17(18)12-23/h2-8,11,20H,9-10,13-14H2,1H3
InChIKeyFEBNEGHMZKVDOG-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.04
Rot. Bonds5

About 2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile

2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile (PubChem CID 167876988) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile
PubChem CID167876988
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile
SMILESCc1nnc(C2CN(C(=O)c3cccc(OCc4ccccc4C#N)c3)CCO2)o1
InChIInChI=1S/C22H20N4O4/c1-15-24-25-21(30-15)20-13-26(9-10-28-20)22(27)16-7-4-8-19(11-16)29-14-18-6-3-2-5-17(18)12-23/h2-8,11,20H,9-10,13-14H2,1H3
InChIKeyFEBNEGHMZKVDOG-UHFFFAOYSA-N
XLogP3.04
TPSA101.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile (CID 167876988) is 2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile is Cc1nnc(C2CN(C(=O)c3cccc(OCc4ccccc4C#N)c3)CCO2)o1.
What is the InChIKey of 2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile?
The InChIKey is FEBNEGHMZKVDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-15-24-25-21(30-15)20-13-26(9-10-28-20)22(27)16-7-4-8-19(11-16)29-14-18-6-3-2-5-17(18)12-23/h2-8,11,20H,9-10,13-14H2,1H3.
What are the key properties of 2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile?
2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile has a molecular weight of 404.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 167876988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).