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

C22H16N2O3S — CID 7458031

IUPAC2-(1,3-benzodioxol-5-yl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIInChI=1S/C22H16N2O3S/c1-2-4-16(5-3-1)17-8-6-15(7-9-17)13-28-22-24-23-21(27-22)18-10-11-19-20(12-18)26-14-25-19/h1-12H,13-14H2
InChIKeyZSSPKMADGVCZPK-UHFFFAOYSA-N
MW388.45 g/mol
LogP5.42
Rot. Bonds5

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

2-(1,3-benzodioxol-5-yl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 7458031) has the molecular formula C22H16N2O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID7458031
Molecular FormulaC22H16N2O3S
Molecular Weight388.45 g/mol
Exact Mass388.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1
InChIInChI=1S/C22H16N2O3S/c1-2-4-16(5-3-1)17-8-6-15(7-9-17)13-28-22-24-23-21(27-22)18-10-11-19-20(12-18)26-14-25-19/h1-12H,13-14H2
InChIKeyZSSPKMADGVCZPK-UHFFFAOYSA-N
XLogP5.42
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-Benzodioxol-5-yl)-5-((3-fluoro-4-methoxybenzyl)sulfanyl)-1,3,4-oxadiazole
CID 2079916
2-((5-(1,3-Dioxaindan-5-yl)-1,3,4-oxadiazol-2-yl)sulfanyl)acetic acid
CID 1084438
3-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]oxolan-2-one
CID 4441763
2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]cyclohexan-1-one
CID 4667854
2-(1,3-Benzodioxol-5-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 831631
4'-({[5-(1,3-Dioxaindan-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)-[1,1'-biphenyl]-2-carbonitrile
CID 30291209
2-(1,3-benzodioxol-5-yl)-5-[[4-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 57522594
2-[4-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-5-fluorobenzonitrile
CID 57522817
4-[4-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 57522818
2-[4-[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 57522819
2-[4-[[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]-5-fluorobenzonitrile
CID 57522820
2-[4-[[5-[3-(Methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 57523093

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 7458031) is 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole is c1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)cc2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is ZSSPKMADGVCZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3S/c1-2-4-16(5-3-1)17-8-6-15(7-9-17)13-28-22-24-23-21(27-22)18-10-11-19-20(12-18)26-14-25-19/h1-12H,13-14H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(1,3-benzodioxol-5-yl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 388.45 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 7458031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).