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

C15H19ClN3OS- — CID 53351366

IUPAC2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride
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/p-1/t13-;/m0./s1
InChIKeyHISAZTDNRGGPAE-ZOWNYOTGSA-M
MW324.86 g/mol
LogP0.41
Rot. Bonds4

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

2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride (PubChem CID 53351366) has the molecular formula C15H19ClN3OS- and a molecular weight of 324.86 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride
PubChem CID53351366
Molecular FormulaC15H19ClN3OS-
Molecular Weight324.86 g/mol
Exact Mass324.09
IUPAC Name2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride
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/p-1/t13-;/m0./s1
InChIKeyHISAZTDNRGGPAE-ZOWNYOTGSA-M
XLogP0.41
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.86
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride?
The IUPAC name of 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride (CID 53351366) is 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride 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 chloride?
The InChIKey is HISAZTDNRGGPAE-ZOWNYOTGSA-M. 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/p-1/t13-;/m0./s1.
What are the key properties of 2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride?
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride has a molecular weight of 324.86 g/mol, XLogP of 0.41, 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 chloride is sourced from PubChem (CID 53351366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).