2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

C16H21N3O3S3 — CID 4790329

IUPAC2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESCSCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1
InChIInChI=1S/C16H21N3O3S3/c1-23-10-11-24-16-18-17-15(22-16)13-6-5-7-14(12-13)25(20,21)19-8-3-2-4-9-19/h5-7,12H,2-4,8-11H2,1H3
InChIKeyULQJKDCDJQHRAY-UHFFFAOYSA-N
MW399.56 g/mol
LogP3.37
Rot. Bonds7

About 2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (PubChem CID 4790329) has the molecular formula C16H21N3O3S3 and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
PubChem CID4790329
Molecular FormulaC16H21N3O3S3
Molecular Weight399.56 g/mol
Exact Mass399.07
IUPAC Name2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESCSCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1
InChIInChI=1S/C16H21N3O3S3/c1-23-10-11-24-16-18-17-15(22-16)13-6-5-7-14(12-13)25(20,21)19-8-3-2-4-9-19/h5-7,12H,2-4,8-11H2,1H3
InChIKeyULQJKDCDJQHRAY-UHFFFAOYSA-N
XLogP3.37
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (CID 4790329) is 2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is CSCCSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1.
What is the InChIKey of 2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The InChIKey is ULQJKDCDJQHRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S3/c1-23-10-11-24-16-18-17-15(22-16)13-6-5-7-14(12-13)25(20,21)19-8-3-2-4-9-19/h5-7,12H,2-4,8-11H2,1H3.
What are the key properties of 2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole has a molecular weight of 399.56 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylethylsulfanyl)-5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 4790329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).