2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole

C21H17N3O3S2 — CID 39530703

IUPAC2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)c2ccc(CSc3nnc(-c4cccnc4)o3)cc2)cc1
InChIInChI=1S/C21H17N3O3S2/c1-15-4-8-18(9-5-15)29(25,26)19-10-6-16(7-11-19)14-28-21-24-23-20(27-21)17-3-2-12-22-13-17/h2-13H,14H2,1H3
InChIKeyJEAPZLCGSVKYGA-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.57
Rot. Bonds6

About 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole

2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole (PubChem CID 39530703) has the molecular formula C21H17N3O3S2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
PubChem CID39530703
Molecular FormulaC21H17N3O3S2
Molecular Weight423.52 g/mol
Exact Mass423.07
IUPAC Name2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESCc1ccc(S(=O)(=O)c2ccc(CSc3nnc(-c4cccnc4)o3)cc2)cc1
InChIInChI=1S/C21H17N3O3S2/c1-15-4-8-18(9-5-15)29(25,26)19-10-6-16(7-11-19)14-28-21-24-23-20(27-21)17-3-2-12-22-13-17/h2-13H,14H2,1H3
InChIKeyJEAPZLCGSVKYGA-UHFFFAOYSA-N
XLogP4.57
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 39531741
2-[(2,5-dimethylphenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 653798
2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 861640
N-(4-methylphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4899903
N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 1150484
N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432814
N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
CID 1432749
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344
2-[(4-fluorophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 750581
2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanol
CID 3219549
1-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-one
CID 975383
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole (CID 39530703) is 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole is Cc1ccc(S(=O)(=O)c2ccc(CSc3nnc(-c4cccnc4)o3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The InChIKey is JEAPZLCGSVKYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S2/c1-15-4-8-18(9-5-15)29(25,26)19-10-6-16(7-11-19)14-28-21-24-23-20(27-21)17-3-2-12-22-13-17/h2-13H,14H2,1H3.
What are the key properties of 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole has a molecular weight of 423.52 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 39530703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).