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

C15H19N3OS — CID 9170817

IUPAC2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole
SMILESCc1ccc(CSc2nnc(C3CCNCC3)o2)cc1
InChIInChI=1S/C15H19N3OS/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
InChIKeyBAJHZPQPJRWTKV-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.14
Rot. Bonds4

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

2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole (PubChem CID 9170817) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole
PubChem CID9170817
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole
SMILESCc1ccc(CSc2nnc(C3CCNCC3)o2)cc1
InChIInChI=1S/C15H19N3OS/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
InChIKeyBAJHZPQPJRWTKV-UHFFFAOYSA-N
XLogP3.14
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.14
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?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole (CID 9170817) is 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole is Cc1ccc(CSc2nnc(C3CCNCC3)o2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole?
The InChIKey is BAJHZPQPJRWTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/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.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole?
2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole has a molecular weight of 289.40 g/mol, XLogP of 3.14, 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 is sourced from PubChem (CID 9170817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).