2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole

C14H17N3OS — CID 9170805

IUPAC2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(C3CCNCC3)o2)cc1
InChIInChI=1S/C14H17N3OS/c1-2-4-11(5-3-1)10-19-14-17-16-13(18-14)12-6-8-15-9-7-12/h1-5,12,15H,6-10H2
InChIKeyIKDAORILXNWRPR-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.83
Rot. Bonds4

About 2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole

2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole (PubChem CID 9170805) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole
PubChem CID9170805
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole
SMILESc1ccc(CSc2nnc(C3CCNCC3)o2)cc1
InChIInChI=1S/C14H17N3OS/c1-2-4-11(5-3-1)10-19-14-17-16-13(18-14)12-6-8-15-9-7-12/h1-5,12,15H,6-10H2
InChIKeyIKDAORILXNWRPR-UHFFFAOYSA-N
XLogP2.83
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole (CID 9170805) is 2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole is c1ccc(CSc2nnc(C3CCNCC3)o2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole?
The InChIKey is IKDAORILXNWRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-4-11(5-3-1)10-19-14-17-16-13(18-14)12-6-8-15-9-7-12/h1-5,12,15H,6-10H2.
What are the key properties of 2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole?
2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole has a molecular weight of 275.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-piperidin-4-yl-1,3,4-oxadiazole is sourced from PubChem (CID 9170805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).