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

C15H20ClN3OS — CID 22694265

IUPAC2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride
SMILESCc1ccc(CSc2nnc(C3CCNCC3)o2)cc1.Cl
InChIInChI=1S/C15H19N3OS.ClH/c1-11-2-4-12(5-3-11)10-20-15-18-17-14(19-15)13-6-8-16-9-7-13;/h2-5,13,16H,6-10H2,1H3;1H
InChIKeyPUUOKXJLALMUQB-UHFFFAOYSA-N
MW325.87 g/mol
LogP3.56
Rot. Bonds4

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

2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride (PubChem CID 22694265) has the molecular formula C15H20ClN3OS and a molecular weight of 325.87 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride
PubChem CID22694265
Molecular FormulaC15H20ClN3OS
Molecular Weight325.87 g/mol
Exact Mass325.10
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride
SMILESCc1ccc(CSc2nnc(C3CCNCC3)o2)cc1.Cl
InChIInChI=1S/C15H19N3OS.ClH/c1-11-2-4-12(5-3-11)10-20-15-18-17-14(19-15)13-6-8-16-9-7-13;/h2-5,13,16H,6-10H2,1H3;1H
InChIKeyPUUOKXJLALMUQB-UHFFFAOYSA-N
XLogP3.56
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.87
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride (CID 22694265) is 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride is Cc1ccc(CSc2nnc(C3CCNCC3)o2)cc1.Cl.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride?
The InChIKey is PUUOKXJLALMUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS.ClH/c1-11-2-4-12(5-3-11)10-20-15-18-17-14(19-15)13-6-8-16-9-7-13;/h2-5,13,16H,6-10H2,1H3;1H.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride?
2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride has a molecular weight of 325.87 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride is sourced from PubChem (CID 22694265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).