N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

C14H20ClN3OS — CID 120869477

IUPACN-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(C(SC)c2ccccc2)n1.Cl
InChIInChI=1S/C14H19N3OS.ClH/c1-10(15-2)9-12-16-14(18-17-12)13(19-3)11-7-5-4-6-8-11;/h4-8,10,13,15H,9H2,1-3H3;1H
InChIKeyVCUXXGONMDFZSO-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.09
Rot. Bonds6

About N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride

N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (PubChem CID 120869477) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
PubChem CID120869477
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC NameN-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(C(SC)c2ccccc2)n1.Cl
InChIInChI=1S/C14H19N3OS.ClH/c1-10(15-2)9-12-16-14(18-17-12)13(19-3)11-7-5-4-6-8-11;/h4-8,10,13,15H,9H2,1-3H3;1H
InChIKeyVCUXXGONMDFZSO-UHFFFAOYSA-N
XLogP3.09
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-[[ethyl(methyl)amino]-phenylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867041
N-methyl-1-[5-(1-phenylsulfanylpropyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120868307
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
N-methyl-1-[5-[1-(5-phenyltetrazol-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120867772
1-[5-[(3-chlorophenyl)-(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865877
1-[5-[1-(4-chlorophenyl)sulfanylethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867338
1-[5-[1-(2-bromophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868882
1-[5-[(3-chloro-4-fluorophenoxy)-phenylmethyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868278
N-[1-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-2-phenylethyl]benzamide
CID 120868474
1-[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120864881
(R)-[3-(2-methoxypropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898781
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The IUPAC name of N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride (CID 120869477) is N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride.
What is the SMILES notation for N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The canonical SMILES for N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is CNC(C)Cc1noc(C(SC)c2ccccc2)n1.Cl.
What is the InChIKey of N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
The InChIKey is VCUXXGONMDFZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS.ClH/c1-10(15-2)9-12-16-14(18-17-12)13(19-3)11-7-5-4-6-8-11;/h4-8,10,13,15H,9H2,1-3H3;1H.
What are the key properties of N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride?
N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride has a molecular weight of 313.85 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-[methylsulfanyl(phenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride is sourced from PubChem (CID 120869477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).