1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone

C22H29ClN4O2 — CID 53148666

IUPAC1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)N1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C22H29ClN4O2/c23-19-9-7-18(8-10-19)22-24-20(29-25-22)16-26-11-4-12-27(14-13-26)21(28)15-17-5-2-1-3-6-17/h7-10,17H,1-6,11-16H2
InChIKeyUEWKQOFWYWNGHU-UHFFFAOYSA-N
MW416.95 g/mol
LogP4.39
Rot. Bonds5

About 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone

1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone (PubChem CID 53148666) has the molecular formula C22H29ClN4O2 and a molecular weight of 416.95 g/mol. Its IUPAC name is 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone
PubChem CID53148666
Molecular FormulaC22H29ClN4O2
Molecular Weight416.95 g/mol
Exact Mass416.20
IUPAC Name1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone
SMILESO=C(CC1CCCCC1)N1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1
InChIInChI=1S/C22H29ClN4O2/c23-19-9-7-18(8-10-19)22-24-20(29-25-22)16-26-11-4-12-27(14-13-26)21(28)15-17-5-2-1-3-6-17/h7-10,17H,1-6,11-16H2
InChIKeyUEWKQOFWYWNGHU-UHFFFAOYSA-N
XLogP4.39
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone with MolForge

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Related Compounds

1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 53148682
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 39585952
(1-aminocyclopentyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839925
(1-aminocyclopropyl)-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839913
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120703500
3-(4-chlorophenoxy)-1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 55704457
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
1-(4-chlorophenyl)-4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]butane-1,4-dione
CID 134042188
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-cycloheptylpiperidine-4-carboxamide
CID 38157346
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-methyloxetan-3-yl)methanone
CID 127808808
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 9036823
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-cyclohexylacetamide
CID 2989974

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone (CID 53148666) is 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone is O=C(CC1CCCCC1)N1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1.
What is the InChIKey of 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone?
The InChIKey is UEWKQOFWYWNGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2/c23-19-9-7-18(8-10-19)22-24-20(29-25-22)16-26-11-4-12-27(14-13-26)21(28)15-17-5-2-1-3-6-17/h7-10,17H,1-6,11-16H2.
What are the key properties of 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone?
1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone has a molecular weight of 416.95 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-diazepan-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 53148666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).