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

C13H15BrClN3OS — CID 16957787

IUPAC2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride
SMILESBrc1ccc(CSc2nnc(C3CCCN3)o2)cc1.Cl
InChIInChI=1S/C13H14BrN3OS.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
InChIKeySZOFOISYYSOSHC-UHFFFAOYSA-N
MW376.71 g/mol
LogP3.97
Rot. Bonds4

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

2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride (PubChem CID 16957787) has the molecular formula C13H15BrClN3OS and a molecular weight of 376.71 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride
PubChem CID16957787
Molecular FormulaC13H15BrClN3OS
Molecular Weight376.71 g/mol
Exact Mass374.98
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride
SMILESBrc1ccc(CSc2nnc(C3CCCN3)o2)cc1.Cl
InChIInChI=1S/C13H14BrN3OS.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
InChIKeySZOFOISYYSOSHC-UHFFFAOYSA-N
XLogP3.97
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.71
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
CID 22694256
2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 3571196
2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride
CID 665565
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-[(2,5-dimethylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole chloride
CID 53351366
2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride
CID 22694265
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
N-(2-ethylphenyl)-2-[(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide;hydrochloride
CID 75064472
N-(2,6-dimethylphenyl)-2-[(5-pyrrolidin-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3928995
2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride
CID 44661363

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride (CID 16957787) is 2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride is Brc1ccc(CSc2nnc(C3CCCN3)o2)cc1.Cl.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride?
The InChIKey is SZOFOISYYSOSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS.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.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride?
2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride has a molecular weight of 376.71 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride is sourced from PubChem (CID 16957787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).