[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride

C18H27Cl2N5O3S — CID 120799295

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCC(c1nc(-c2cccs2)no1)N1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1.Cl.Cl
InChIInChI=1S/C18H25N5O3S.2ClH/c1-12(17-20-16(21-26-17)15-3-2-10-27-15)22-6-8-23(9-7-22)18(24)14-5-4-13(11-19)25-14;;/h2-3,10,12-14H,4-9,11,19H2,1H3;2*1H/t12?,13-,14+;;/m1../s1
InChIKeyJCCDALGVMZKIAR-DWMQUUDTSA-N
MW464.42 g/mol
LogP2.35
Rot. Bonds5

About [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 120799295) has the molecular formula C18H27Cl2N5O3S and a molecular weight of 464.42 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID120799295
Molecular FormulaC18H27Cl2N5O3S
Molecular Weight464.42 g/mol
Exact Mass463.12
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCC(c1nc(-c2cccs2)no1)N1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1.Cl.Cl
InChIInChI=1S/C18H25N5O3S.2ClH/c1-12(17-20-16(21-26-17)15-3-2-10-27-15)22-6-8-23(9-7-22)18(24)14-5-4-13(11-19)25-14;;/h2-3,10,12-14H,4-9,11,19H2,1H3;2*1H/t12?,13-,14+;;/m1../s1
InChIKeyJCCDALGVMZKIAR-DWMQUUDTSA-N
XLogP2.35
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 120797525
2-amino-1-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119868196
(1-aminocyclopropyl)-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119868166
[(2R)-piperidin-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone
CID 119868171
(1-aminocyclohexyl)-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119868200
1-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-ol
CID 110887633
5-[(1S)-1-(4-ethylpiperazin-1-yl)ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 95153364
5-[1-(4-phenylpiperazin-1-yl)ethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 51113619
(2R)-1-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]butan-2-ol
CID 111488051
(2S,6S)-2,6-dimethyl-4-[(1R)-1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]morpholine
CID 98950692
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-(4-pyridazin-3-ylpiperazin-1-yl)methanone;dihydrochloride
CID 120799693
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 120799990

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride (CID 120799295) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride is CC(c1nc(-c2cccs2)no1)N1CCN(C(=O)[C@@H]2CC[C@H](CN)O2)CC1.Cl.Cl.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is JCCDALGVMZKIAR-DWMQUUDTSA-N. The full InChI is InChI=1S/C18H25N5O3S.2ClH/c1-12(17-20-16(21-26-17)15-3-2-10-27-15)22-6-8-23(9-7-22)18(24)14-5-4-13(11-19)25-14;;/h2-3,10,12-14H,4-9,11,19H2,1H3;2*1H/t12?,13-,14+;;/m1../s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 464.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120799295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).