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

C13H15Cl2N3OS — CID 665565

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride
SMILESClc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1.[Cl-].[H+]
InChIInChI=1S/C13H14ClN3OS.ClH/c14-10-5-3-9(4-6-10)8-19-13-17-16-12(18-13)11-2-1-7-15-11;/h3-6,11,15H,1-2,7-8H2;1H/t11-;/m0./s1
InChIKeyUQBAVTULSZGPDA-MERQFXBCSA-N
MW332.26 g/mol
LogP0.56
Rot. Bonds4

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

2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride (PubChem CID 665565) has the molecular formula C13H15Cl2N3OS and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride
PubChem CID665565
Molecular FormulaC13H15Cl2N3OS
Molecular Weight332.26 g/mol
Exact Mass331.03
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride
SMILESClc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1.[Cl-].[H+]
InChIInChI=1S/C13H14ClN3OS.ClH/c14-10-5-3-9(4-6-10)8-19-13-17-16-12(18-13)11-2-1-7-15-11;/h3-6,11,15H,1-2,7-8H2;1H/t11-;/m0./s1
InChIKeyUQBAVTULSZGPDA-MERQFXBCSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride with MolForge

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Related Compounds

2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 3571196
2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride
CID 16957787
2-[(4-bromophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
CID 22694256
2-[(3-fluorophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 3722561
2-[(2-chlorophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride
CID 16957802
2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride
CID 44661363
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride
CID 53351366
2-(4-chlorophenyl)-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 22308659
2-propan-2-ylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 4888633
N,N-dimethyl-2-[[5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 6356344
2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride
CID 22694265
N-(2,6-dimethylphenyl)-2-[(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3928995

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride (CID 665565) is 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride is Clc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1.[Cl-].[H+].
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride?
The InChIKey is UQBAVTULSZGPDA-MERQFXBCSA-N. The full InChI is InChI=1S/C13H14ClN3OS.ClH/c14-10-5-3-9(4-6-10)8-19-13-17-16-12(18-13)11-2-1-7-15-11;/h3-6,11,15H,1-2,7-8H2;1H/t11-;/m0./s1.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride?
2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride has a molecular weight of 332.26 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride is sourced from PubChem (CID 665565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).