3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile

C15H16N4O — CID 97345748

IUPAC3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc([C@@H]3CCCCCN3)no2)c1
InChIInChI=1S/C15H16N4O/c16-10-11-5-4-6-12(9-11)15-18-14(19-20-15)13-7-2-1-3-8-17-13/h4-6,9,13,17H,1-3,7-8H2/t13-/m0/s1
InChIKeyFMNIQBIZXFPALC-ZDUSSCGKSA-N
MW268.32 g/mol
LogP2.81
Rot. Bonds2

About 3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile

3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 97345748) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
PubChem CID97345748
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
SMILESN#Cc1cccc(-c2nc([C@@H]3CCCCCN3)no2)c1
InChIInChI=1S/C15H16N4O/c16-10-11-5-4-6-12(9-11)15-18-14(19-20-15)13-7-2-1-3-8-17-13/h4-6,9,13,17H,1-3,7-8H2/t13-/m0/s1
InChIKeyFMNIQBIZXFPALC-ZDUSSCGKSA-N
XLogP2.81
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole
CID 103972133
5-(2-methyl-4-pyridinyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 106753992
3-(azepan-2-yl)-5-(2-bromo-6-fluorophenyl)-1,2,4-oxadiazole
CID 114560805
3-(azepan-2-yl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 104541119
5-(3,4-dimethoxyphenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916810
3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 104541146
3-(azepan-2-yl)-5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazole
CID 103972200
5-(2,6-difluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916016
5-(4-methoxyphenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916010
6-(3-pyrrolidin-2-yl-1,2,4-oxadiazol-5-yl)pyridine-3-carbonitrile
CID 63748661
5-(3-chloro-2-fluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 81262903
3-pyrrolidin-2-yl-5-quinoxalin-6-yl-1,2,4-oxadiazole
CID 63317724

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The IUPAC name of 3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile (CID 97345748) is 3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile.
What is the SMILES notation for 3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The canonical SMILES for 3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile is N#Cc1cccc(-c2nc([C@@H]3CCCCCN3)no2)c1.
What is the InChIKey of 3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
The InChIKey is FMNIQBIZXFPALC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N4O/c16-10-11-5-4-6-12(9-11)15-18-14(19-20-15)13-7-2-1-3-8-17-13/h4-6,9,13,17H,1-3,7-8H2/t13-/m0/s1.
What are the key properties of 3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile?
3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 268.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 97345748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).