3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile

C21H21N5O2 — CID 123996484

IUPAC3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)c1
InChIInChI=1S/C21H21N5O2/c22-11-15-2-1-3-17(8-15)18-9-19-21(24-28-23-19)20(10-18)26-13-16(14-26)12-25-4-6-27-7-5-25/h1-3,8-10,16H,4-7,12-14H2
InChIKeyAIFGSUNHRRNGNM-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.53
Rot. Bonds4

About 3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile

3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile (PubChem CID 123996484) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile
PubChem CID123996484
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)c1
InChIInChI=1S/C21H21N5O2/c22-11-15-2-1-3-17(8-15)18-9-19-21(24-28-23-19)20(10-18)26-13-16(14-26)12-25-4-6-27-7-5-25/h1-3,8-10,16H,4-7,12-14H2
InChIKeyAIFGSUNHRRNGNM-UHFFFAOYSA-N
XLogP2.53
TPSA78.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile with MolForge

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Related Compounds

2,2,2-trifluoro-1-[4-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]thiophen-2-yl]ethanol
CID 123636829
2,2,2-trifluoro-1-[5-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-3-pyridinyl]ethanol
CID 123599791
2,2,2-trifluoro-1-[3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-2-pyridinyl]ethanol
CID 123163928
2,2,2-trifluoro-1-[2-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]-1,3-thiazol-4-yl]ethanol
CID 123831271
4-amino-3-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-5-nitrosobenzonitrile
CID 163793774
2,2,2-trifluoro-1-[3-[4-(3-fluoroazetidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
CID 118391583
6-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]pyridine-3-carbonitrile
CID 95624717
1-[3-[4-(3-methoxypyrrolidin-1-yl)-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
CID 118391510
2,2,2-trifluoro-1-[3-(4-piperidin-1-yl-2,1,3-benzoxadiazol-6-yl)phenyl]ethanol
CID 118391600
5-amino-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]benzonitrile
CID 22228094
2,2,2-trifluoro-1-[3-[4-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2,1,3-benzoxadiazol-6-yl]phenyl]ethanol
CID 123255656
3-(3-morpholin-4-ylpropyl)benzonitrile
CID 86190356

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile?
The IUPAC name of 3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile (CID 123996484) is 3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile.
What is the SMILES notation for 3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile?
The canonical SMILES for 3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile is N#Cc1cccc(-c2cc(N3CC(CN4CCOCC4)C3)c3nonc3c2)c1.
What is the InChIKey of 3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile?
The InChIKey is AIFGSUNHRRNGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c22-11-15-2-1-3-17(8-15)18-9-19-21(24-28-23-19)20(10-18)26-13-16(14-26)12-25-4-6-27-7-5-25/h1-3,8-10,16H,4-7,12-14H2.
What are the key properties of 3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile?
3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile has a molecular weight of 375.43 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(morpholin-4-ylmethyl)azetidin-1-yl]-2,1,3-benzoxadiazol-6-yl]benzonitrile is sourced from PubChem (CID 123996484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).