1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride

C23H31ClFN5O3 — CID 146053061

IUPAC1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCc1nc(CN2CCN(C(=O)c3ccc(F)cc3)CC2)no1)N1CCCCCC1
InChIInChI=1S/C23H30FN5O3.ClH/c24-19-7-5-18(6-8-19)23(31)29-15-13-27(14-16-29)17-20-25-21(32-26-20)9-10-22(30)28-11-3-1-2-4-12-28;/h5-8H,1-4,9-17H2;1H
InChIKeyKGFPJPARZKLDIA-UHFFFAOYSA-N
MW479.98 g/mol
LogP2.92
Rot. Bonds6

About 1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride

1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride (PubChem CID 146053061) has the molecular formula C23H31ClFN5O3 and a molecular weight of 479.98 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
PubChem CID146053061
Molecular FormulaC23H31ClFN5O3
Molecular Weight479.98 g/mol
Exact Mass479.21
IUPAC Name1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
SMILESCl.O=C(CCc1nc(CN2CCN(C(=O)c3ccc(F)cc3)CC2)no1)N1CCCCCC1
InChIInChI=1S/C23H30FN5O3.ClH/c24-19-7-5-18(6-8-19)23(31)29-15-13-27(14-16-29)17-20-25-21(32-26-20)9-10-22(30)28-11-3-1-2-4-12-28;/h5-8H,1-4,9-17H2;1H
InChIKeyKGFPJPARZKLDIA-UHFFFAOYSA-N
XLogP2.92
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.98
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-morpholin-4-yl-3-[3-[[4-(4-nitrobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46278474
3-[3-[[4-(4-bromobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 20918501
1-[4-[[5-[3-(azepan-1-yl)-3-oxopropyl]-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
CID 20918556
3-[3-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 46278459
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 120751382
1-(azepan-1-yl)-3-[3-[[4-[4-(2-methylpropyl)phenyl]sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 146052968
1-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 46413408
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone;hydrochloride
CID 120751085
(4-ethylphenyl)-[4-[[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]methanone
CID 42879635
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 120752137
3-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-[4-[5-(piperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 92623338
N-benzyl-3-[3-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropanamide
CID 20918448

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride (CID 146053061) is 1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride is Cl.O=C(CCc1nc(CN2CCN(C(=O)c3ccc(F)cc3)CC2)no1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
The InChIKey is KGFPJPARZKLDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O3.ClH/c24-19-7-5-18(6-8-19)23(31)29-15-13-27(14-16-29)17-20-25-21(32-26-20)9-10-22(30)28-11-3-1-2-4-12-28;/h5-8H,1-4,9-17H2;1H.
What are the key properties of 1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride?
1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride has a molecular weight of 479.98 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[3-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 146053061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).