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

C17H25Cl2N5O3S — CID 120797525

IUPAC[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)O1
InChIInChI=1S/C17H23N5O3S.2ClH/c18-10-12-3-4-13(24-12)17(23)22-7-5-21(6-8-22)11-15-19-16(20-25-15)14-2-1-9-26-14;;/h1-2,9,12-13H,3-8,10-11,18H2;2*1H/t12-,13+;;/m1../s1
InChIKeyCMNIUSAKIDIHOO-VAALMUBNSA-N
MW450.39 g/mol
LogP1.79
Rot. Bonds5

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

[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride (PubChem CID 120797525) has the molecular formula C17H25Cl2N5O3S and a molecular weight of 450.39 g/mol. Its IUPAC name is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
PubChem CID120797525
Molecular FormulaC17H25Cl2N5O3S
Molecular Weight450.39 g/mol
Exact Mass449.11
IUPAC Name[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
SMILESCl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)O1
InChIInChI=1S/C17H23N5O3S.2ClH/c18-10-12-3-4-13(24-12)17(23)22-7-5-21(6-8-22)11-15-19-16(20-25-15)14-2-1-9-26-14;;/h1-2,9,12-13H,3-8,10-11,18H2;2*1H/t12-,13+;;/m1../s1
InChIKeyCMNIUSAKIDIHOO-VAALMUBNSA-N
XLogP1.79
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(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
(2R)-2-amino-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119839831
piperidin-2-yl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839823
2-bicyclo[2.2.1]heptanyl-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51323699
(1,1-dioxothiolan-3-yl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 55462299
(3S)-3-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]-3,4-dihydroisochromen-1-one
CID 30387572
(1-aminocyclopentyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride
CID 119839827
(2-aminophenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 119946361
(2,3-dimethylphenyl)-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 32900756
3-(furan-2-yl)-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-1-one
CID 30126710
4-[2-oxo-2-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 56538461
[3-[[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752607

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(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) is [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride is Cl.Cl.NC[C@H]1CC[C@@H](C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)O1.
What is the InChIKey of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is CMNIUSAKIDIHOO-VAALMUBNSA-N. The full InChI is InChI=1S/C17H23N5O3S.2ClH/c18-10-12-3-4-13(24-12)17(23)22-7-5-21(6-8-22)11-15-19-16(20-25-15)14-2-1-9-26-14;;/h1-2,9,12-13H,3-8,10-11,18H2;2*1H/t12-,13+;;/m1../s1.
What are the key properties of [(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride?
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 450.39 g/mol, XLogP of 1.79, 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-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120797525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).