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

C13H14ClN3OS — CID 3163317

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1
InChIInChI=1S/C13H14ClN3OS/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/t11-/m0/s1
InChIKeyVDQBXGIKLLSJSC-NSHDSACASA-N
MW295.80 g/mol
LogP3.44
Rot. Bonds4

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

2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole (PubChem CID 3163317) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole
PubChem CID3163317
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole
SMILESClc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1
InChIInChI=1S/C13H14ClN3OS/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/t11-/m0/s1
InChIKeyVDQBXGIKLLSJSC-NSHDSACASA-N
XLogP3.44
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole (CID 3163317) is 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole is Clc1ccc(CSc2nnc([C@@H]3CCCN3)o2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole?
The InChIKey is VDQBXGIKLLSJSC-NSHDSACASA-N. The full InChI is InChI=1S/C13H14ClN3OS/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/t11-/m0/s1.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole has a molecular weight of 295.80 g/mol, XLogP of 3.44, 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 is sourced from PubChem (CID 3163317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).