5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole

C24H20N4O3S — CID 53030804

IUPAC5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole
SMILESCn1cnc2cc(-c3noc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cc4)n3)ccc21
InChIInChI=1S/C24H20N4O3S/c1-28-16-25-21-13-20(11-12-22(21)28)23-26-24(31-27-23)19-9-7-18(8-10-19)15-32(29,30)14-17-5-3-2-4-6-17/h2-13,16H,14-15H2,1H3
InChIKeyRPHALSLDUPQVFT-UHFFFAOYSA-N
MW444.52 g/mol
LogP4.41
Rot. Bonds6

About 5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole

5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole (PubChem CID 53030804) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole
PubChem CID53030804
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole
SMILESCn1cnc2cc(-c3noc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cc4)n3)ccc21
InChIInChI=1S/C24H20N4O3S/c1-28-16-25-21-13-20(11-12-22(21)28)23-26-24(31-27-23)19-9-7-18(8-10-19)15-32(29,30)14-17-5-3-2-4-6-17/h2-13,16H,14-15H2,1H3
InChIKeyRPHALSLDUPQVFT-UHFFFAOYSA-N
XLogP4.41
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-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 5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole (CID 53030804) is 5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole is Cn1cnc2cc(-c3noc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cc4)n3)ccc21.
What is the InChIKey of 5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole?
The InChIKey is RPHALSLDUPQVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-28-16-25-21-13-20(11-12-22(21)28)23-26-24(31-27-23)19-9-7-18(8-10-19)15-32(29,30)14-17-5-3-2-4-6-17/h2-13,16H,14-15H2,1H3.
What are the key properties of 5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole?
5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole has a molecular weight of 444.52 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzylsulfonylmethyl)phenyl]-3-(1-methylbenzimidazol-5-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 53030804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).