2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole

C23H20N2OS — CID 146324623

IUPAC2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cccc(Cc2nnc(SCc3ccccc3-c3ccccc3)o2)c1
InChIInChI=1S/C23H20N2OS/c1-17-8-7-9-18(14-17)15-22-24-25-23(26-22)27-16-20-12-5-6-13-21(20)19-10-3-2-4-11-19/h2-14H,15-16H2,1H3
InChIKeyPDLXKGDBZHBLSI-UHFFFAOYSA-N
MW372.49 g/mol
LogP5.93
Rot. Bonds6

About 2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole

2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 146324623) has the molecular formula C23H20N2OS and a molecular weight of 372.49 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID146324623
Molecular FormulaC23H20N2OS
Molecular Weight372.49 g/mol
Exact Mass372.13
IUPAC Name2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1cccc(Cc2nnc(SCc3ccccc3-c3ccccc3)o2)c1
InChIInChI=1S/C23H20N2OS/c1-17-8-7-9-18(14-17)15-22-24-25-23(26-22)27-16-20-12-5-6-13-21(20)19-10-3-2-4-11-19/h2-14H,15-16H2,1H3
InChIKeyPDLXKGDBZHBLSI-UHFFFAOYSA-N
XLogP5.93
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.49
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 146324623) is 2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole is Cc1cccc(Cc2nnc(SCc3ccccc3-c3ccccc3)o2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is PDLXKGDBZHBLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS/c1-17-8-7-9-18(14-17)15-22-24-25-23(26-22)27-16-20-12-5-6-13-21(20)19-10-3-2-4-11-19/h2-14H,15-16H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 372.49 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-5-[(2-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 146324623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).