2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride

C15H20ClN3OS — CID 16682461

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
SMILESCc1ccc(C)c(CSc2nnc([C@@H]3CCCN3)o2)c1.Cl
InChIInChI=1S/C15H19N3OS.ClH/c1-10-5-6-11(2)12(8-10)9-20-15-18-17-14(19-15)13-4-3-7-16-13;/h5-6,8,13,16H,3-4,7,9H2,1-2H3;1H/t13-;/m0./s1
InChIKeyHISAZTDNRGGPAE-ZOWNYOTGSA-N
MW325.87 g/mol
LogP3.83
Rot. Bonds4

About 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride

2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride (PubChem CID 16682461) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
PubChem CID16682461
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
SMILESCc1ccc(C)c(CSc2nnc([C@@H]3CCCN3)o2)c1.Cl
InChIInChI=1S/C15H19N3OS.ClH/c1-10-5-6-11(2)12(8-10)9-20-15-18-17-14(19-15)13-4-3-7-16-13;/h5-6,8,13,16H,3-4,7,9H2,1-2H3;1H/t13-;/m0./s1
InChIKeyHISAZTDNRGGPAE-ZOWNYOTGSA-N
XLogP3.83
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-1-(5-((2,5-dimethylbenzyl)thio)-1,3,4-oxadiazol-2-yl)-2-methylpropan-1-amine hydrochloride
CID 6602714
(S)-2-((4-chlorobenzyl)thio)-5-(pyrrolidin-2-yl)-1,3,4-oxadiazole hydrochloride
CID 6602740
(S)-2-((3-chlorobenzyl)thio)-5-(pyrrolidin-2-yl)-1,3,4-oxadiazole hydrochloride
CID 6602816
2-(2-Chloro-benzylsulfanyl)-5-(S)-pyrrolidin-2-yl-[1,3,4]oxadiazole
CID 16682289
2-(2-Methyl-benzylsulfanyl)-5-(S)-pyrrolidin-2-yl-[1,3,4]oxadiazole
CID 16682524
2-(3-Methyl-benzylsulfanyl)-5-(S)-pyrrolidin-2-yl-[1,3,4]oxadiazole
CID 16682528
2-Benzylsulfanyl-5-(S)-pyrrolidin-2-yl-[1,3,4]oxadiazole
CID 9551731
2-(4-Methyl-benzylsulfanyl)-5-(S)-pyrrolidin-2-yl-[1,3,4]oxadiazole
CID 9551788
(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylpropan-1-amine
CID 663206
(1S)-1-{5-[(2,5-dimethylbenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}-3-(methylsulfanyl)propan-1-amine
CID 1848866
2-[(4-chlorobenzyl)sulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole
CID 3163317
1-{5-[(2,5-Dimethylbenzyl)sulfanyl]-1,3,4-oxadiazol-2-yl}-2-methylpropan-1-amine
CID 3736270

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride (CID 16682461) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride is Cc1ccc(C)c(CSc2nnc([C@@H]3CCCN3)o2)c1.Cl.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The InChIKey is HISAZTDNRGGPAE-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H19N3OS.ClH/c1-10-5-6-11(2)12(8-10)9-20-15-18-17-14(19-15)13-4-3-7-16-13;/h5-6,8,13,16H,3-4,7,9H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride has a molecular weight of 325.87 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride is sourced from PubChem (CID 16682461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).