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

C14H18ClN3OS — CID 16682528

IUPAC2-[(3-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
SMILESCc1cccc(CSc2nnc([C@@H]3CCCN3)o2)c1.Cl
InChIInChI=1S/C14H17N3OS.ClH/c1-10-4-2-5-11(8-10)9-19-14-17-16-13(18-14)12-6-3-7-15-12;/h2,4-5,8,12,15H,3,6-7,9H2,1H3;1H/t12-;/m0./s1
InChIKeyYIAGQHKLGCRTJY-YDALLXLXSA-N
MW311.84 g/mol
LogP3.52
Rot. Bonds4

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

2-[(3-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride (PubChem CID 16682528) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
PubChem CID16682528
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
SMILESCc1cccc(CSc2nnc([C@@H]3CCCN3)o2)c1.Cl
InChIInChI=1S/C14H17N3OS.ClH/c1-10-4-2-5-11(8-10)9-19-14-17-16-13(18-14)12-6-3-7-15-12;/h2,4-5,8,12,15H,3,6-7,9H2,1H3;1H/t12-;/m0./s1
InChIKeyYIAGQHKLGCRTJY-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-[(3-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride (CID 16682528) is 2-[(3-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride is Cc1cccc(CSc2nnc([C@@H]3CCCN3)o2)c1.Cl.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
The InChIKey is YIAGQHKLGCRTJY-YDALLXLXSA-N. The full InChI is InChI=1S/C14H17N3OS.ClH/c1-10-4-2-5-11(8-10)9-19-14-17-16-13(18-14)12-6-3-7-15-12;/h2,4-5,8,12,15H,3,6-7,9H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride?
2-[(3-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-[(3-methylphenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride is sourced from PubChem (CID 16682528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).