[3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride

C14H18ClF2N5O3S — CID 120750498

IUPAC[3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
SMILESCl.NCc1nc(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)no1
InChIInChI=1S/C14H17F2N5O3S.ClH/c15-10-2-1-3-11(16)14(10)25(22,23)21-6-4-20(5-7-21)9-12-18-13(8-17)24-19-12;/h1-3H,4-9,17H2;1H
InChIKeyMWOWTHAVWZAKBB-UHFFFAOYSA-N
MW409.85 g/mol
LogP0.73
Rot. Bonds5

About [3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride

[3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride (PubChem CID 120750498) has the molecular formula C14H18ClF2N5O3S and a molecular weight of 409.85 g/mol. Its IUPAC name is [3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
PubChem CID120750498
Molecular FormulaC14H18ClF2N5O3S
Molecular Weight409.85 g/mol
Exact Mass409.08
IUPAC Name[3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
SMILESCl.NCc1nc(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)no1
InChIInChI=1S/C14H17F2N5O3S.ClH/c15-10-2-1-3-11(16)14(10)25(22,23)21-6-4-20(5-7-21)9-12-18-13(8-17)24-19-12;/h1-3H,4-9,17H2;1H
InChIKeyMWOWTHAVWZAKBB-UHFFFAOYSA-N
XLogP0.73
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.85
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-ethyl-1,2,4-oxadiazole
CID 60570904
5-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 78835973
[3-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752944
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
CID 120751325
[3-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120751176
[3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752538
[3-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752482
1-(2,6-difluorophenyl)sulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 3698955
2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride
CID 120752845
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone;hydrochloride
CID 120751085
[3-[(4-naphthalen-1-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120751532
N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 120752888

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The IUPAC name of [3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride (CID 120750498) is [3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The canonical SMILES for [3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride is Cl.NCc1nc(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)no1.
What is the InChIKey of [3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The InChIKey is MWOWTHAVWZAKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5O3S.ClH/c15-10-2-1-3-11(16)14(10)25(22,23)21-6-4-20(5-7-21)9-12-18-13(8-17)24-19-12;/h1-3H,4-9,17H2;1H.
What are the key properties of [3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
[3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride has a molecular weight of 409.85 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride is sourced from PubChem (CID 120750498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).