[(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium

C16H24N3O3S+ — CID 9170613

IUPAC[(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium
SMILESCC[C@@H](C)[C@H]([NH3+])c1nnc(SCc2ccc(OC)c(OC)c2)o1
InChIInChI=1S/C16H23N3O3S/c1-5-10(2)14(17)15-18-19-16(22-15)23-9-11-6-7-12(20-3)13(8-11)21-4/h6-8,10,14H,5,9,17H2,1-4H3/p+1/t10-,14+/m1/s1
InChIKeyMZUYBYJIPYIOAW-YGRLFVJLSA-O
MW338.45 g/mol
LogP2.71
Rot. Bonds8

About [(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium

[(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium (PubChem CID 9170613) has the molecular formula C16H24N3O3S+ and a molecular weight of 338.45 g/mol. Its IUPAC name is [(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium.

Molecular Properties

Compound Name[(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium
PubChem CID9170613
Molecular FormulaC16H24N3O3S+
Molecular Weight338.45 g/mol
Exact Mass338.15
IUPAC Name[(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium
SMILESCC[C@@H](C)[C@H]([NH3+])c1nnc(SCc2ccc(OC)c(OC)c2)o1
InChIInChI=1S/C16H23N3O3S/c1-5-10(2)14(17)15-18-19-16(22-15)23-9-11-6-7-12(20-3)13(8-11)21-4/h6-8,10,14H,5,9,17H2,1-4H3/p+1/t10-,14+/m1/s1
InChIKeyMZUYBYJIPYIOAW-YGRLFVJLSA-O
XLogP2.71
TPSA85.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium with MolForge

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Related Compounds

[(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
CID 44662709
[(1S)-1-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
CID 44665081
(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutan-1-amine
CID 7976807
2-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride
CID 16957780
2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole
CID 8708174
2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 8707879
2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole
CID 8708558
2-[(1S)-1-(2,4-dichlorophenoxy)ethyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 126021177
2-[[4-(difluoromethoxy)phenyl]methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
CID 60558848
[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium
CID 4977788
2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92645136
2-benzylsulfanyl-5-propan-2-yl-1,3,4-oxadiazole
CID 28564111

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium?
The IUPAC name of [(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium (CID 9170613) is [(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium.
What is the SMILES notation for [(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium?
The canonical SMILES for [(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium is CC[C@@H](C)[C@H]([NH3+])c1nnc(SCc2ccc(OC)c(OC)c2)o1.
What is the InChIKey of [(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium?
The InChIKey is MZUYBYJIPYIOAW-YGRLFVJLSA-O. The full InChI is InChI=1S/C16H23N3O3S/c1-5-10(2)14(17)15-18-19-16(22-15)23-9-11-6-7-12(20-3)13(8-11)21-4/h6-8,10,14H,5,9,17H2,1-4H3/p+1/t10-,14+/m1/s1.
What are the key properties of [(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium?
[(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium has a molecular weight of 338.45 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-[5-[(3,4-dimethoxyphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium is sourced from PubChem (CID 9170613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).