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

C15H22ClN3O3S — CID 52995090

IUPAC(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride
SMILESCc1ccc(CS(=O)(=O)c2nnc([C@@H](N)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
LogP2.82
Rot. Bonds6

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

(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride (PubChem CID 52995090) 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]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride
PubChem CID52995090
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]butan-1-amine;hydrochloride
SMILESCc1ccc(CS(=O)(=O)c2nnc([C@@H](N)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
XLogP2.82
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride?
The IUPAC name of (1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride (CID 52995090) is (1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride is Cc1ccc(CS(=O)(=O)c2nnc([C@@H](N)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]butan-1-amine;hydrochloride?
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]butan-1-amine;hydrochloride?
(1S)-3-methyl-1-[5-[(4-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butan-1-amine;hydrochloride has a molecular weight of 359.88 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]butan-1-amine;hydrochloride is sourced from PubChem (CID 52995090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).