2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

C20H20ClN3O3S2 — CID 2366220

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESO=S(=O)(c1cccc(-c2nnc(SCc3ccc(Cl)cc3)o2)c1)N1CCCCC1
InChIInChI=1S/C20H20ClN3O3S2/c21-17-9-7-15(8-10-17)14-28-20-23-22-19(27-20)16-5-4-6-18(13-16)29(25,26)24-11-2-1-3-12-24/h4-10,13H,1-3,11-12,14H2
InChIKeyMIOXIBMYFKDWGM-UHFFFAOYSA-N
MW449.99 g/mol
LogP4.86
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (PubChem CID 2366220) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
PubChem CID2366220
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESO=S(=O)(c1cccc(-c2nnc(SCc3ccc(Cl)cc3)o2)c1)N1CCCCC1
InChIInChI=1S/C20H20ClN3O3S2/c21-17-9-7-15(8-10-17)14-28-20-23-22-19(27-20)16-5-4-6-18(13-16)29(25,26)24-11-2-1-3-12-24/h4-10,13H,1-3,11-12,14H2
InChIKeyMIOXIBMYFKDWGM-UHFFFAOYSA-N
XLogP4.86
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (CID 2366220) is 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is O=S(=O)(c1cccc(-c2nnc(SCc3ccc(Cl)cc3)o2)c1)N1CCCCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The InChIKey is MIOXIBMYFKDWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c21-17-9-7-15(8-10-17)14-28-20-23-22-19(27-20)16-5-4-6-18(13-16)29(25,26)24-11-2-1-3-12-24/h4-10,13H,1-3,11-12,14H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole has a molecular weight of 449.99 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2366220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).