2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

C20H21N3O3S2 — CID 648399

IUPAC2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-15-4-6-16(7-5-15)14-27-20-22-21-19(26-20)17-8-10-18(11-9-17)28(24,25)23-12-2-3-13-23/h4-11H,2-3,12-14H2,1H3
InChIKeyYXEKDQFHXUCBBE-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.12
Rot. Bonds6

About 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (PubChem CID 648399) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
PubChem CID648399
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-15-4-6-16(7-5-15)14-27-20-22-21-19(26-20)17-8-10-18(11-9-17)28(24,25)23-12-2-3-13-23/h4-11H,2-3,12-14H2,1H3
InChIKeyYXEKDQFHXUCBBE-UHFFFAOYSA-N
XLogP4.12
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (CID 648399) is 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is Cc1ccc(CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The InChIKey is YXEKDQFHXUCBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-15-4-6-16(7-5-15)14-27-20-22-21-19(26-20)17-8-10-18(11-9-17)28(24,25)23-12-2-3-13-23/h4-11H,2-3,12-14H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole has a molecular weight of 415.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 648399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).