1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone

C22H30FN5O2 — CID 55511207

IUPAC1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESCc1ccc(-c2noc(CN3CCN(CC(=O)N4CCCCCC4)CC3)n2)cc1F
InChIInChI=1S/C22H30FN5O2/c1-17-6-7-18(14-19(17)23)22-24-20(30-25-22)15-26-10-12-27(13-11-26)16-21(29)28-8-4-2-3-5-9-28/h6-7,14H,2-5,8-13,15-16H2,1H3
InChIKeyXVLGTHUSZJVBPJ-UHFFFAOYSA-N
MW415.51 g/mol
LogP2.70
Rot. Bonds5

About 1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 55511207) has the molecular formula C22H30FN5O2 and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
PubChem CID55511207
Molecular FormulaC22H30FN5O2
Molecular Weight415.51 g/mol
Exact Mass415.24
IUPAC Name1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESCc1ccc(-c2noc(CN3CCN(CC(=O)N4CCCCCC4)CC3)n2)cc1F
InChIInChI=1S/C22H30FN5O2/c1-17-6-7-18(14-19(17)23)22-24-20(30-25-22)15-26-10-12-27(13-11-26)16-21(29)28-8-4-2-3-5-9-28/h6-7,14H,2-5,8-13,15-16H2,1H3
InChIKeyXVLGTHUSZJVBPJ-UHFFFAOYSA-N
XLogP2.70
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 24534604
[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 134007172
3-(3-fluoro-4-methylphenyl)-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
CID 51081883
(3S)-1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxamide
CID 94162950
2-[4-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]piperazin-1-yl]-N-propylacetamide
CID 55923576
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 87015618
N-cyclopropyl-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propanamide
CID 46512485
[4-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 52677697
2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78881389
N-(3-fluoro-4-methylphenyl)-2-[4-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetamide
CID 30668167
3-(3-fluoro-4-methylphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 55510874
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 55929308

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone (CID 55511207) is 1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone is Cc1ccc(-c2noc(CN3CCN(CC(=O)N4CCCCCC4)CC3)n2)cc1F.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is XVLGTHUSZJVBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O2/c1-17-6-7-18(14-19(17)23)22-24-20(30-25-22)15-26-10-12-27(13-11-26)16-21(29)28-8-4-2-3-5-9-28/h6-7,14H,2-5,8-13,15-16H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 415.51 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55511207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).