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

C14H17ClN4OS2 — CID 120864881

IUPAC1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(CSc2nc3ccccc3s2)n1.Cl
InChIInChI=1S/C14H16N4OS2.ClH/c1-9(15-2)7-12-17-13(19-18-12)8-20-14-16-10-5-3-4-6-11(10)21-14;/h3-6,9,15H,7-8H2,1-2H3;1H
InChIKeyULSVAAGRKZOCNB-UHFFFAOYSA-N
MW356.90 g/mol
LogP3.54
Rot. Bonds6

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

1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120864881) has the molecular formula C14H17ClN4OS2 and a molecular weight of 356.90 g/mol. Its IUPAC name is 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120864881
Molecular FormulaC14H17ClN4OS2
Molecular Weight356.90 g/mol
Exact Mass356.05
IUPAC Name1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(CSc2nc3ccccc3s2)n1.Cl
InChIInChI=1S/C14H16N4OS2.ClH/c1-9(15-2)7-12-17-13(19-18-12)8-20-14-16-10-5-3-4-6-11(10)21-14;/h3-6,9,15H,7-8H2,1-2H3;1H
InChIKeyULSVAAGRKZOCNB-UHFFFAOYSA-N
XLogP3.54
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.90
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride with MolForge

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Related Compounds

(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867262
3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(2,6-dimethylphenyl)propanamide
CID 50809893
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(4-bromophenyl)-1,2,4-oxadiazole
CID 2927097
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 7756785
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 120506197
1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865345
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 9414835
3-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 50810620
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115078997

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120864881) is 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(CSc2nc3ccccc3s2)n1.Cl.
What is the InChIKey of 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is ULSVAAGRKZOCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2.ClH/c1-9(15-2)7-12-17-13(19-18-12)8-20-14-16-10-5-3-4-6-11(10)21-14;/h3-6,9,15H,7-8H2,1-2H3;1H.
What are the key properties of 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 356.90 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120864881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).