5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole

C15H18ClN3O — CID 64561284

IUPAC5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole
SMILESClc1cccc(Cc2noc(C3CCCCCN3)n2)c1
InChIInChI=1S/C15H18ClN3O/c16-12-6-4-5-11(9-12)10-14-18-15(20-19-14)13-7-2-1-3-8-17-13/h4-6,9,13,17H,1-3,7-8,10H2
InChIKeyWYXTYKFXFOUSPN-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.52
Rot. Bonds3

About 5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole

5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole (PubChem CID 64561284) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole
PubChem CID64561284
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole
SMILESClc1cccc(Cc2noc(C3CCCCCN3)n2)c1
InChIInChI=1S/C15H18ClN3O/c16-12-6-4-5-11(9-12)10-14-18-15(20-19-14)13-7-2-1-3-8-17-13/h4-6,9,13,17H,1-3,7-8,10H2
InChIKeyWYXTYKFXFOUSPN-UHFFFAOYSA-N
XLogP3.52
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluorophenyl)methyl]-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole;hydrochloride
CID 120893922
3-[(3-fluorophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900480
3-[(3-bromophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 93244202
3-[(3,5-dimethylphenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 62595921
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104914918
3-(pyridin-3-ylmethyl)-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 55087040
5-piperidin-2-yl-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
CID 62502676
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104900536
3-[(2-chloro-6-fluorophenyl)methyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
CID 63024370
3-[(3-chlorophenyl)methyl]-5-[(3S,4S)-4-methylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 98538090
5-piperidin-2-yl-3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
CID 115080825
3-[(3-fluorophenyl)methyl]-5-(4-methylpiperidin-2-yl)-1,2,4-oxadiazole
CID 114424846

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole (CID 64561284) is 5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole is Clc1cccc(Cc2noc(C3CCCCCN3)n2)c1.
What is the InChIKey of 5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is WYXTYKFXFOUSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c16-12-6-4-5-11(9-12)10-14-18-15(20-19-14)13-7-2-1-3-8-17-13/h4-6,9,13,17H,1-3,7-8,10H2.
What are the key properties of 5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole?
5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 291.78 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-2-yl)-3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 64561284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).