3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole

C14H15Cl2N3O — CID 104541146

IUPAC3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
SMILESClc1cccc(Cl)c1-c1nc(C2CCCCCN2)no1
InChIInChI=1S/C14H15Cl2N3O/c15-9-5-4-6-10(16)12(9)14-18-13(19-20-14)11-7-2-1-3-8-17-11/h4-6,11,17H,1-3,7-8H2
InChIKeyBMCSMPGXFVATIX-UHFFFAOYSA-N
MW312.20 g/mol
LogP4.25
Rot. Bonds2

About 3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole

3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole (PubChem CID 104541146) has the molecular formula C14H15Cl2N3O and a molecular weight of 312.20 g/mol. Its IUPAC name is 3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
PubChem CID104541146
Molecular FormulaC14H15Cl2N3O
Molecular Weight312.20 g/mol
Exact Mass311.06
IUPAC Name3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole
SMILESClc1cccc(Cl)c1-c1nc(C2CCCCCN2)no1
InChIInChI=1S/C14H15Cl2N3O/c15-9-5-4-6-10(16)12(9)14-18-13(19-20-14)11-7-2-1-3-8-17-11/h4-6,11,17H,1-3,7-8H2
InChIKeyBMCSMPGXFVATIX-UHFFFAOYSA-N
XLogP4.25
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,6-dichlorophenyl)-3-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 55204134
3-(azepan-2-yl)-5-(3-chloro-2-fluorophenyl)-1,2,4-oxadiazole
CID 103972200
5-(3-chloro-2-fluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 81262903
3-(azepan-2-yl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 104541119
5-(2,6-difluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 60916016
5-(2-chloro-3-fluorophenyl)-3-piperidin-2-yl-1,2,4-oxadiazole
CID 81461458
3-(azepan-2-yl)-5-(2-bromo-6-fluorophenyl)-1,2,4-oxadiazole
CID 114560805
3-piperidin-2-yl-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole
CID 136920524
3-[(2R)-piperidin-2-yl]-5-(1H-pyrazol-5-yl)-1,2,4-oxadiazole
CID 129368246
3-(azepan-2-yl)-5-(3,5-dimethylphenyl)-1,2,4-oxadiazole
CID 103972133
3-[3-[(2S)-azepan-2-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 97345748
5-(2,6-dichlorophenyl)-3-piperidin-3-yl-1,2,4-oxadiazole
CID 63026121

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole (CID 104541146) is 3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole is Clc1cccc(Cl)c1-c1nc(C2CCCCCN2)no1.
What is the InChIKey of 3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
The InChIKey is BMCSMPGXFVATIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O/c15-9-5-4-6-10(16)12(9)14-18-13(19-20-14)11-7-2-1-3-8-17-11/h4-6,11,17H,1-3,7-8H2.
What are the key properties of 3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole?
3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole has a molecular weight of 312.20 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-2-yl)-5-(2,6-dichlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 104541146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).