[1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride

C13H22ClN5O2S — CID 120751518

IUPAC[1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride
SMILESCl.NCc1nc(CN2CCCC2C(=O)N2CCSCC2)no1
InChIInChI=1S/C13H21N5O2S.ClH/c14-8-12-15-11(16-20-12)9-18-3-1-2-10(18)13(19)17-4-6-21-7-5-17;/h10H,1-9,14H2;1H
InChIKeyHVFKMRYGPUAASH-UHFFFAOYSA-N
MW347.87 g/mol
LogP0.49
Rot. Bonds4

About [1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride

[1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride (PubChem CID 120751518) has the molecular formula C13H22ClN5O2S and a molecular weight of 347.87 g/mol. Its IUPAC name is [1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride
PubChem CID120751518
Molecular FormulaC13H22ClN5O2S
Molecular Weight347.87 g/mol
Exact Mass347.12
IUPAC Name[1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride
SMILESCl.NCc1nc(CN2CCCC2C(=O)N2CCSCC2)no1
InChIInChI=1S/C13H21N5O2S.ClH/c14-8-12-15-11(16-20-12)9-18-3-1-2-10(18)13(19)17-4-6-21-7-5-17;/h10H,1-9,14H2;1H
InChIKeyHVFKMRYGPUAASH-UHFFFAOYSA-N
XLogP0.49
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride?
The IUPAC name of [1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride (CID 120751518) is [1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride.
What is the SMILES notation for [1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride?
The canonical SMILES for [1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride is Cl.NCc1nc(CN2CCCC2C(=O)N2CCSCC2)no1.
What is the InChIKey of [1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride?
The InChIKey is HVFKMRYGPUAASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2S.ClH/c14-8-12-15-11(16-20-12)9-18-3-1-2-10(18)13(19)17-4-6-21-7-5-17;/h10H,1-9,14H2;1H.
What are the key properties of [1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride?
[1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride has a molecular weight of 347.87 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-2-yl]-thiomorpholin-4-ylmethanone;hydrochloride is sourced from PubChem (CID 120751518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).