2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole

C25H20N2O3S — CID 71212369

IUPAC2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESC1=C(c2nnc(SCc3cccc(-c4ccccc4)c3)o2)OC(Cc2ccccc2)O1
InChIInChI=1S/C25H20N2O3S/c1-3-8-18(9-4-1)15-23-28-16-22(29-23)24-26-27-25(30-24)31-17-19-10-7-13-21(14-19)20-11-5-2-6-12-20/h1-14,16,23H,15,17H2
InChIKeyYBMKRVFXSAFJPG-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.94
Rot. Bonds7

About 2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole

2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 71212369) has the molecular formula C25H20N2O3S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID71212369
Molecular FormulaC25H20N2O3S
Molecular Weight428.51 g/mol
Exact Mass428.12
IUPAC Name2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESC1=C(c2nnc(SCc3cccc(-c4ccccc4)c3)o2)OC(Cc2ccccc2)O1
InChIInChI=1S/C25H20N2O3S/c1-3-8-18(9-4-1)15-23-28-16-22(29-23)24-26-27-25(30-24)31-17-19-10-7-13-21(14-19)20-11-5-2-6-12-20/h1-14,16,23H,15,17H2
InChIKeyYBMKRVFXSAFJPG-UHFFFAOYSA-N
XLogP5.94
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

2-[(3-phenylphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212253
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
2-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
3-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)benzonitrile
CID 53495040
2-benzylsulfanyl-5-(4-propan-2-ylphenyl)-1,3,4-oxadiazole
CID 56970576
2-[(3-fluorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344535
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060735
2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212308
2-(4-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 78762558
2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 92644550

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 71212369) is 2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole is C1=C(c2nnc(SCc3cccc(-c4ccccc4)c3)o2)OC(Cc2ccccc2)O1.
What is the InChIKey of 2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is YBMKRVFXSAFJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3S/c1-3-8-18(9-4-1)15-23-28-16-22(29-23)24-26-27-25(30-24)31-17-19-10-7-13-21(14-19)20-11-5-2-6-12-20/h1-14,16,23H,15,17H2.
What are the key properties of 2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 428.51 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1,3-dioxol-4-yl)-5-[(3-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 71212369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).