[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium

C15H22N3OS+ — CID 4977788

IUPAC[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium
SMILESCc1ccc(CSc2nnc(C([NH3+])CC(C)C)o2)cc1
InChIInChI=1S/C15H21N3OS/c1-10(2)8-13(16)14-17-18-15(19-14)20-9-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9,16H2,1-3H3/p+1
InChIKeyBBZDPPNXUBIAKJ-UHFFFAOYSA-O
MW292.43 g/mol
LogP3.00
Rot. Bonds6

About [3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium

[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium (PubChem CID 4977788) has the molecular formula C15H22N3OS+ and a molecular weight of 292.43 g/mol. Its IUPAC name is [3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium.

Molecular Properties

Compound Name[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium
PubChem CID4977788
Molecular FormulaC15H22N3OS+
Molecular Weight292.43 g/mol
Exact Mass292.15
IUPAC Name[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium
SMILESCc1ccc(CSc2nnc(C([NH3+])CC(C)C)o2)cc1
InChIInChI=1S/C15H21N3OS/c1-10(2)8-13(16)14-17-18-15(19-14)20-9-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9,16H2,1-3H3/p+1
InChIKeyBBZDPPNXUBIAKJ-UHFFFAOYSA-O
XLogP3.00
TPSA66.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride
CID 16957780
2-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2937782
(1S)-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-phenylethanamine
CID 937321
[(1S)-3-methyl-1-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)butyl]azanium
CID 7514072
[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44663339
2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111
[(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride
CID 44664430
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
(1S)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 936283
[(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
CID 44662709
2-benzhydryl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 19060720
(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 7976807

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium?
The IUPAC name of [3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium (CID 4977788) is [3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium.
What is the SMILES notation for [3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium?
The canonical SMILES for [3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium is Cc1ccc(CSc2nnc(C([NH3+])CC(C)C)o2)cc1.
What is the InChIKey of [3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium?
The InChIKey is BBZDPPNXUBIAKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N3OS/c1-10(2)8-13(16)14-17-18-15(19-14)20-9-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9,16H2,1-3H3/p+1.
What are the key properties of [3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium?
[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium has a molecular weight of 292.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium is sourced from PubChem (CID 4977788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).