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

C13H18N4O — CID 97345799

IUPAC1-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2nc([C@@H]3CCCCCN3)no2)CCC1
InChIInChI=1S/C13H18N4O/c14-9-13(6-4-7-13)12-16-11(17-18-12)10-5-2-1-3-8-15-10/h10,15H,1-8H2/t10-/m0/s1
InChIKeyOTOMFYFCUZPTOG-JTQLQIEISA-N
MW246.31 g/mol
LogP2.22
Rot. Bonds2

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

1-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile (PubChem CID 97345799) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile
PubChem CID97345799
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name1-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile
SMILESN#CC1(c2nc([C@@H]3CCCCCN3)no2)CCC1
InChIInChI=1S/C13H18N4O/c14-9-13(6-4-7-13)12-16-11(17-18-12)10-5-2-1-3-8-15-10/h10,15H,1-8H2/t10-/m0/s1
InChIKeyOTOMFYFCUZPTOG-JTQLQIEISA-N
XLogP2.22
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-methylcyclohexyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 106828730
3-[(2S)-azepan-2-yl]-5-[1-(2-methoxyethyl)cyclobutyl]-1,2,4-oxadiazole
CID 97345782
5-methyl-3-piperidin-2-yl-1,2,4-oxadiazole;dihydrochloride
CID 54592757
5-cyclodecyl-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 123446995
3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 97345748
3-(azepan-2-yl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 104541119
3-(azepan-2-yl)-5-(3-tricyclo[3.2.1.02,4]octanyl)-1,2,4-oxadiazole
CID 103972198
3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
CID 104541146
5-(2,6-difluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916016
3-(azepan-2-yl)-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 84688673
3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole
CID 103972133
5-(cyclobutylmethyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 104879874

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile (CID 97345799) is 1-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile is N#CC1(c2nc([C@@H]3CCCCCN3)no2)CCC1.
What is the InChIKey of 1-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile?
The InChIKey is OTOMFYFCUZPTOG-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N4O/c14-9-13(6-4-7-13)12-16-11(17-18-12)10-5-2-1-3-8-15-10/h10,15H,1-8H2/t10-/m0/s1.
What are the key properties of 1-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile?
1-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 97345799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).