N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride

C14H19Cl2N5OS — CID 120752558

IUPACN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride
SMILESCC(c1nc2ccccc2s1)N(C)Cc1noc(CN)n1.Cl.Cl
InChIInChI=1S/C14H17N5OS.2ClH/c1-9(14-16-10-5-3-4-6-11(10)21-14)19(2)8-12-17-13(7-15)20-18-12;;/h3-6,9H,7-8,15H2,1-2H3;2*1H
InChIKeyFJVBKWMLGSUECG-UHFFFAOYSA-N
MW376.31 g/mol
LogP3.17
Rot. Bonds5

About N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride (PubChem CID 120752558) has the molecular formula C14H19Cl2N5OS and a molecular weight of 376.31 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride
PubChem CID120752558
Molecular FormulaC14H19Cl2N5OS
Molecular Weight376.31 g/mol
Exact Mass375.07
IUPAC NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride
SMILESCC(c1nc2ccccc2s1)N(C)Cc1noc(CN)n1.Cl.Cl
InChIInChI=1S/C14H17N5OS.2ClH/c1-9(14-16-10-5-3-4-6-11(10)21-14)19(2)8-12-17-13(7-15)20-18-12;;/h3-6,9H,7-8,15H2,1-2H3;2*1H
InChIKeyFJVBKWMLGSUECG-UHFFFAOYSA-N
XLogP3.17
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride
CID 120750955
(1R)-1-(1,3-benzothiazol-2-yl)-N-(1,3-benzoxazol-2-ylmethyl)-N-methylethanamine
CID 9048703
(1R)-1-(1,3-benzothiazol-2-yl)-N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylethanamine
CID 8804995
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride
CID 120750945
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-chlorophenyl)-N,2-dimethylpropan-1-amine;hydrochloride
CID 120751954
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine
CID 120750954
N-(1,3-benzothiazol-2-ylmethyl)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)-N-methylmethanamine
CID 34760718
6-[[1-(1,3-benzothiazol-2-yl)ethyl-methylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 17427349
(1R)-1-(1,3-benzothiazol-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylethanamine
CID 9048224
[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750514
4-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-3-methoxy-N-methylbutanamide;dihydrochloride
CID 120594823
3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 9284720

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride?
The IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride (CID 120752558) is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride.
What is the SMILES notation for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride?
The canonical SMILES for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride is CC(c1nc2ccccc2s1)N(C)Cc1noc(CN)n1.Cl.Cl.
What is the InChIKey of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride?
The InChIKey is FJVBKWMLGSUECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5OS.2ClH/c1-9(14-16-10-5-3-4-6-11(10)21-14)19(2)8-12-17-13(7-15)20-18-12;;/h3-6,9H,7-8,15H2,1-2H3;2*1H.
What are the key properties of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride?
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride has a molecular weight of 376.31 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride is sourced from PubChem (CID 120752558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).