[3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride

C13H23ClN4OS — CID 120752271

IUPAC[3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
SMILESCl.NCc1nc(CN2CCSC3(CCCCC3)C2)no1
InChIInChI=1S/C13H22N4OS.ClH/c14-8-12-15-11(16-18-12)9-17-6-7-19-13(10-17)4-2-1-3-5-13;/h1-10,14H2;1H
InChIKeyAYNOXFFIAWGNID-UHFFFAOYSA-N
MW318.87 g/mol
LogP2.20
Rot. Bonds3

About [3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride

[3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride (PubChem CID 120752271) has the molecular formula C13H23ClN4OS and a molecular weight of 318.87 g/mol. Its IUPAC name is [3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
PubChem CID120752271
Molecular FormulaC13H23ClN4OS
Molecular Weight318.87 g/mol
Exact Mass318.13
IUPAC Name[3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
SMILESCl.NCc1nc(CN2CCSC3(CCCCC3)C2)no1
InChIInChI=1S/C13H22N4OS.ClH/c14-8-12-15-11(16-18-12)9-17-6-7-19-13(10-17)4-2-1-3-5-13;/h1-10,14H2;1H
InChIKeyAYNOXFFIAWGNID-UHFFFAOYSA-N
XLogP2.20
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,3,4-oxadiazole
CID 71976338
[3-[(2-methylthiomorpholin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120751752
[3-[(3-ethyl-3-methylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752310
[3-[(2,2-dimethylmorpholin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120751207
3-methyl-5-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2-oxazole
CID 71860987
[3-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751603
1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 114218082
2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-1-(azepan-1-yl)ethanone
CID 120752571
[3-[(4-cyclopentyloxypiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751593
[3-[(3-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750400
1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,N-dimethylpiperidin-3-amine;dihydrochloride
CID 120752789
[3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120753102

Frequently Asked Questions

What is the IUPAC name of [3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The IUPAC name of [3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride (CID 120752271) is [3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride.
What is the SMILES notation for [3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The canonical SMILES for [3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride is Cl.NCc1nc(CN2CCSC3(CCCCC3)C2)no1.
What is the InChIKey of [3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
The InChIKey is AYNOXFFIAWGNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS.ClH/c14-8-12-15-11(16-18-12)9-17-6-7-19-13(10-17)4-2-1-3-5-13;/h1-10,14H2;1H.
What are the key properties of [3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride?
[3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride has a molecular weight of 318.87 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-thia-4-azaspiro[5.5]undecan-4-ylmethyl)-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride is sourced from PubChem (CID 120752271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).