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

C15H22ClN3O3S — CID 44664430

IUPAC[(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride
SMILESCc1ccc(CS(=O)(=O)c2nnc([C@@H]([NH3+])CC(C)C)o2)cc1.[Cl-]
InChIInChI=1S/C15H21N3O3S.ClH/c1-10(2)8-13(16)14-17-18-15(21-14)22(19,20)9-12-6-4-11(3)5-7-12;/h4-7,10,13H,8-9,16H2,1-3H3;1H/t13-;/m0./s1
InChIKeyIKLXIEMLEAAPDH-ZOWNYOTGSA-N
MW359.88 g/mol
LogP-1.31
Rot. Bonds6

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

[(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride (PubChem CID 44664430) has the molecular formula C15H22ClN3O3S and a molecular weight of 359.88 g/mol. Its IUPAC name is [(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride
PubChem CID44664430
Molecular FormulaC15H22ClN3O3S
Molecular Weight359.88 g/mol
Exact Mass359.11
IUPAC Name[(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride
SMILESCc1ccc(CS(=O)(=O)c2nnc([C@@H]([NH3+])CC(C)C)o2)cc1.[Cl-]
InChIInChI=1S/C15H21N3O3S.ClH/c1-10(2)8-13(16)14-17-18-15(21-14)22(19,20)9-12-6-4-11(3)5-7-12;/h4-7,10,13H,8-9,16H2,1-3H3;1H/t13-;/m0./s1
InChIKeyIKLXIEMLEAAPDH-ZOWNYOTGSA-N
XLogP-1.31
TPSA100.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 5-1.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride 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

(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride
CID 52995090
[3-methyl-1-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butyl]azanium
CID 4977788
N-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-amine
CID 141363696
(1S)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine;hydron;chloride
CID 663815
1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutan-1-amine
CID 663816
1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 3905954
[(1S)-1-[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]azanium chloride
CID 44665974
2-benzylsulfonyl-5-methyl-1,3,4-oxadiazole
CID 167434648
3-chloro-N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]propanamide
CID 9190867
N-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]furan-2-carboxamide
CID 9190869
1-[(1S)-1-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]-3-propylurea
CID 9190871
N-[2-[5-[(4-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]ethyl]-3-methylbutanamide
CID 9190207

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride?
The IUPAC name of [(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride (CID 44664430) is [(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride.
What is the SMILES notation for [(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride?
The canonical SMILES for [(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride is Cc1ccc(CS(=O)(=O)c2nnc([C@@H]([NH3+])CC(C)C)o2)cc1.[Cl-].
What is the InChIKey of [(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride?
The InChIKey is IKLXIEMLEAAPDH-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H21N3O3S.ClH/c1-10(2)8-13(16)14-17-18-15(21-14)22(19,20)9-12-6-4-11(3)5-7-12;/h4-7,10,13H,8-9,16H2,1-3H3;1H/t13-;/m0./s1.
What are the key properties of [(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride?
[(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride has a molecular weight of 359.88 g/mol, XLogP of -1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]azanium chloride is sourced from PubChem (CID 44664430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).