1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C15H18BrClN4OS — CID 120865345

IUPAC1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(CCc2nc3cc(Br)ccc3s2)n1.Cl
InChIInChI=1S/C15H17BrN4OS.ClH/c1-9(17-2)7-13-19-14(21-20-13)5-6-15-18-11-8-10(16)3-4-12(11)22-15;/h3-4,8-9,17H,5-7H2,1-2H3;1H
InChIKeyXTOGJPBUPMPRMA-UHFFFAOYSA-N
MW417.76 g/mol
LogP3.80
Rot. Bonds6

About 1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120865345) has the molecular formula C15H18BrClN4OS and a molecular weight of 417.76 g/mol. Its IUPAC name is 1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120865345
Molecular FormulaC15H18BrClN4OS
Molecular Weight417.76 g/mol
Exact Mass416.01
IUPAC Name1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(CCc2nc3cc(Br)ccc3s2)n1.Cl
InChIInChI=1S/C15H17BrN4OS.ClH/c1-9(17-2)7-13-19-14(21-20-13)5-6-15-18-11-8-10(16)3-4-12(11)22-15;/h3-4,8-9,17H,5-7H2,1-2H3;1H
InChIKeyXTOGJPBUPMPRMA-UHFFFAOYSA-N
XLogP3.80
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.76
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865346
1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120850863
1-[5-[2-[3-(4-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868184
1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867262
1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120864881
5-bromo-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106419885
1-[5-[2-[5-(2-bromophenyl)-1,3-oxazol-2-yl]ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867011
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115078997
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866083
N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79268424
1-[5-(5-bromo-1H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865238

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120865345) is 1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(CCc2nc3cc(Br)ccc3s2)n1.Cl.
What is the InChIKey of 1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is XTOGJPBUPMPRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4OS.ClH/c1-9(17-2)7-13-19-14(21-20-13)5-6-15-18-11-8-10(16)3-4-12(11)22-15;/h3-4,8-9,17H,5-7H2,1-2H3;1H.
What are the key properties of 1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 417.76 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120865345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).