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

C14H19BrClN3OS — CID 120867262

IUPAC1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(CSc2ccc(Br)cc2C)n1.Cl
InChIInChI=1S/C14H18BrN3OS.ClH/c1-9-6-11(15)4-5-12(9)20-8-14-17-13(18-19-14)7-10(2)16-3;/h4-6,10,16H,7-8H2,1-3H3;1H
InChIKeyVBQPKRYTLQUIDH-UHFFFAOYSA-N
MW392.75 g/mol
LogP4.01
Rot. Bonds6

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

1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120867262) has the molecular formula C14H19BrClN3OS and a molecular weight of 392.75 g/mol. Its IUPAC name is 1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120867262
Molecular FormulaC14H19BrClN3OS
Molecular Weight392.75 g/mol
Exact Mass391.01
IUPAC Name1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(CSc2ccc(Br)cc2C)n1.Cl
InChIInChI=1S/C14H18BrN3OS.ClH/c1-9-6-11(15)4-5-12(9)20-8-14-17-13(18-19-14)7-10(2)16-3;/h4-6,10,16H,7-8H2,1-3H3;1H
InChIKeyVBQPKRYTLQUIDH-UHFFFAOYSA-N
XLogP4.01
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.75
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
CID 43302944
1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120864881
1-[5-[2-(5-bromo-1,3-benzothiazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120865345
1-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115078997
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-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868063
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
1-[2-fluoro-4-[[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]phenyl]ethanone
CID 120866506
1-[5-(5-bromo-2-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120866083
1-[5-[(E)-2-(5-bromo-2-methoxyphenyl)ethenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867848
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120867262) is 1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(CSc2ccc(Br)cc2C)n1.Cl.
What is the InChIKey of 1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is VBQPKRYTLQUIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS.ClH/c1-9-6-11(15)4-5-12(9)20-8-14-17-13(18-19-14)7-10(2)16-3;/h4-6,10,16H,7-8H2,1-3H3;1H.
What are the key properties of 1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 392.75 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-bromo-2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120867262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).