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

C13H15Cl2N3OS — CID 6602816

IUPAC2-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
SMILESCl.Clc1cccc(CSc2nnc([C@@H]3CCCN3)o2)c1
InChIInChI=1S/C13H14ClN3OS.ClH/c14-10-4-1-3-9(7-10)8-19-13-17-16-12(18-13)11-5-2-6-15-11;/h1,3-4,7,11,15H,2,5-6,8H2;1H/t11-;/m0./s1
InChIKeyAZZUEXCZKATEHO-MERQFXBCSA-N
MW332.26 g/mol
LogP3.86
Rot. Bonds4

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

2-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride (PubChem CID 6602816) has the molecular formula C13H15Cl2N3OS and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
PubChem CID6602816
Molecular FormulaC13H15Cl2N3OS
Molecular Weight332.26 g/mol
Exact Mass331.03
IUPAC Name2-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
SMILESCl.Clc1cccc(CSc2nnc([C@@H]3CCCN3)o2)c1
InChIInChI=1S/C13H14ClN3OS.ClH/c14-10-4-1-3-9(7-10)8-19-13-17-16-12(18-13)11-5-2-6-15-11;/h1,3-4,7,11,15H,2,5-6,8H2;1H/t11-;/m0./s1
InChIKeyAZZUEXCZKATEHO-MERQFXBCSA-N
XLogP3.86
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride (CID 6602816) is 2-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride is Cl.Clc1cccc(CSc2nnc([C@@H]3CCCN3)o2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The InChIKey is AZZUEXCZKATEHO-MERQFXBCSA-N. The full InChI is InChI=1S/C13H14ClN3OS.ClH/c14-10-4-1-3-9(7-10)8-19-13-17-16-12(18-13)11-5-2-6-15-11;/h1,3-4,7,11,15H,2,5-6,8H2;1H/t11-;/m0./s1.
What are the key properties of 2-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
2-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride has a molecular weight of 332.26 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride is sourced from PubChem (CID 6602816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).