2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole

C24H18N4O2S — CID 19060730

IUPAC2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CSc3nnc(C(c4ccccc4)c4ccccc4)o3)o2)cc1
InChIInChI=1S/C24H18N4O2S/c1-4-10-17(11-5-1)21(18-12-6-2-7-13-18)23-27-28-24(30-23)31-16-20-25-26-22(29-20)19-14-8-3-9-15-19/h1-15,21H,16H2
InChIKeyQVTJRTRBMPUBHB-UHFFFAOYSA-N
MW426.50 g/mol
LogP5.59
Rot. Bonds7

About 2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole

2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 19060730) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID19060730
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC Name2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2nnc(CSc3nnc(C(c4ccccc4)c4ccccc4)o3)o2)cc1
InChIInChI=1S/C24H18N4O2S/c1-4-10-17(11-5-1)21(18-12-6-2-7-13-18)23-27-28-24(30-23)31-16-20-25-26-22(29-20)19-14-8-3-9-15-19/h1-15,21H,16H2
InChIKeyQVTJRTRBMPUBHB-UHFFFAOYSA-N
XLogP5.59
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole (CID 19060730) is 2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole is c1ccc(-c2nnc(CSc3nnc(C(c4ccccc4)c4ccccc4)o3)o2)cc1.
What is the InChIKey of 2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is QVTJRTRBMPUBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-4-10-17(11-5-1)21(18-12-6-2-7-13-18)23-27-28-24(30-23)31-16-20-25-26-22(29-20)19-14-8-3-9-15-19/h1-15,21H,16H2.
What are the key properties of 2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole?
2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 426.50 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 19060730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).