[3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride

C16H31Cl2N5O — CID 120752753

IUPAC[3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCC1CCN(CC2CCCN(Cc3noc(CN)n3)C2)CC1.Cl.Cl
InChIInChI=1S/C16H29N5O.2ClH/c1-13-4-7-20(8-5-13)10-14-3-2-6-21(11-14)12-15-18-16(9-17)22-19-15;;/h13-14H,2-12,17H2,1H3;2*1H
InChIKeyYGTHXNGDTIAPBG-UHFFFAOYSA-N
MW380.36 g/mol
LogP2.32
Rot. Bonds5

About [3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride

[3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (PubChem CID 120752753) has the molecular formula C16H31Cl2N5O and a molecular weight of 380.36 g/mol. Its IUPAC name is [3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
PubChem CID120752753
Molecular FormulaC16H31Cl2N5O
Molecular Weight380.36 g/mol
Exact Mass379.19
IUPAC Name[3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
SMILESCC1CCN(CC2CCCN(Cc3noc(CN)n3)C2)CC1.Cl.Cl
InChIInChI=1S/C16H29N5O.2ClH/c1-13-4-7-20(8-5-13)10-14-3-2-6-21(11-14)12-15-18-16(9-17)22-19-15;;/h13-14H,2-12,17H2,1H3;2*1H
InChIKeyYGTHXNGDTIAPBG-UHFFFAOYSA-N
XLogP2.32
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[(3-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750400
[3-[[3-(2-methylpropyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751873
1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,N-dimethylpiperidin-3-amine;dihydrochloride
CID 120752789
N-[[1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120751652
[3-[(2-methylthiomorpholin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120751752
[3-[[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752744
[3-[[3-(4,5-dimethyl-1,3-thiazol-2-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752782
[3-[[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752882
[3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride
CID 120752741
[5-[(1-ethylpiperidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]methanamine
CID 115078590
[3-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120751780
[3-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752742

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The IUPAC name of [3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride (CID 120752753) is [3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride.
What is the SMILES notation for [3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The canonical SMILES for [3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is CC1CCN(CC2CCCN(Cc3noc(CN)n3)C2)CC1.Cl.Cl.
What is the InChIKey of [3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
The InChIKey is YGTHXNGDTIAPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O.2ClH/c1-13-4-7-20(8-5-13)10-14-3-2-6-21(11-14)12-15-18-16(9-17)22-19-15;;/h13-14H,2-12,17H2,1H3;2*1H.
What are the key properties of [3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride?
[3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride has a molecular weight of 380.36 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;dihydrochloride is sourced from PubChem (CID 120752753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).