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

C14H18ClN3OS — CID 16682524

IUPAC2-[(2-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
SMILESCc1ccccc1CSc1nnc([C@@H]2CCCN2)o1.Cl
InChIInChI=1S/C14H17N3OS.ClH/c1-10-5-2-3-6-11(10)9-19-14-17-16-13(18-14)12-7-4-8-15-12;/h2-3,5-6,12,15H,4,7-9H2,1H3;1H/t12-;/m0./s1
InChIKeyQSBYSGJNRURPFR-YDALLXLXSA-N
MW311.84 g/mol
LogP3.52
Rot. Bonds4

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

2-[(2-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride (PubChem CID 16682524) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 2-[(2-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name2-[(2-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
PubChem CID16682524
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name2-[(2-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
SMILESCc1ccccc1CSc1nnc([C@@H]2CCCN2)o1.Cl
InChIInChI=1S/C14H17N3OS.ClH/c1-10-5-2-3-6-11(10)9-19-14-17-16-13(18-14)12-7-4-8-15-12;/h2-3,5-6,12,15H,4,7-9H2,1H3;1H/t12-;/m0./s1
InChIKeyQSBYSGJNRURPFR-YDALLXLXSA-N
XLogP3.52
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The IUPAC name of 2-[(2-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride (CID 16682524) is 2-[(2-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride.
What is the SMILES notation for 2-[(2-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The canonical SMILES for 2-[(2-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride is Cc1ccccc1CSc1nnc([C@@H]2CCCN2)o1.Cl.
What is the InChIKey of 2-[(2-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The InChIKey is QSBYSGJNRURPFR-YDALLXLXSA-N. The full InChI is InChI=1S/C14H17N3OS.ClH/c1-10-5-2-3-6-11(10)9-19-14-17-16-13(18-14)12-7-4-8-15-12;/h2-3,5-6,12,15H,4,7-9H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 2-[(2-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
2-[(2-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride has a molecular weight of 311.84 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride is sourced from PubChem (CID 16682524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).