2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride

C15H22ClN3OS — CID 16957780

IUPAC2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride
SMILESCCC(C)C(N)c1nnc(SCc2ccc(C)cc2)o1.Cl
InChIInChI=1S/C15H21N3OS.ClH/c1-4-11(3)13(16)14-17-18-15(19-14)20-9-12-7-5-10(2)6-8-12;/h5-8,11,13H,4,9,16H2,1-3H3;1H
InChIKeyQGVKRSUXHQXYKZ-UHFFFAOYSA-N
MW327.88 g/mol
LogP4.14
Rot. Bonds6

About 2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride

2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride (PubChem CID 16957780) has the molecular formula C15H22ClN3OS and a molecular weight of 327.88 g/mol. Its IUPAC name is 2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride
PubChem CID16957780
Molecular FormulaC15H22ClN3OS
Molecular Weight327.88 g/mol
Exact Mass327.12
IUPAC Name2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride
SMILESCCC(C)C(N)c1nnc(SCc2ccc(C)cc2)o1.Cl
InChIInChI=1S/C15H21N3OS.ClH/c1-4-11(3)13(16)14-17-18-15(19-14)20-9-12-7-5-10(2)6-8-12;/h5-8,11,13H,4,9,16H2,1-3H3;1H
InChIKeyQGVKRSUXHQXYKZ-UHFFFAOYSA-N
XLogP4.14
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride with MolForge

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Related Compounds

(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 7976807
(1S,2S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 9079118
(1R,2S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 41201772
[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium
CID 4977788
(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 937321
2-[[5-[(1S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide;hydrochloride
CID 52994467
2-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2937782
[(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
CID 44662709
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine;hydrochloride
CID 6457449
2-[[5-[(1R,2S)-1-amino-2-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
CID 42558398
2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
[(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium
CID 9170613

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride?
The IUPAC name of 2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride (CID 16957780) is 2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride.
What is the SMILES notation for 2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride?
The canonical SMILES for 2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride is CCC(C)C(N)c1nnc(SCc2ccc(C)cc2)o1.Cl.
What is the InChIKey of 2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride?
The InChIKey is QGVKRSUXHQXYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS.ClH/c1-4-11(3)13(16)14-17-18-15(19-14)20-9-12-7-5-10(2)6-8-12;/h5-8,11,13H,4,9,16H2,1-3H3;1H.
What are the key properties of 2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride?
2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride has a molecular weight of 327.88 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride is sourced from PubChem (CID 16957780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).