2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole

C18H16N2O2S — CID 68663686

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-2-4-13(5-3-12)11-23-18-20-19-17(22-18)15-6-7-16-14(10-15)8-9-21-16/h2-7,10H,8-9,11H2,1H3
InChIKeyWWHUCXJKKHOXDL-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.27
Rot. Bonds4

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

2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 68663686) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID68663686
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1
InChIInChI=1S/C18H16N2O2S/c1-12-2-4-13(5-3-12)11-23-18-20-19-17(22-18)15-6-7-16-14(10-15)8-9-21-16/h2-7,10H,8-9,11H2,1H3
InChIKeyWWHUCXJKKHOXDL-UHFFFAOYSA-N
XLogP4.27
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-difluorophenyl)methylsulfanyl]-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
CID 68663873
2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 68663221
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-(3-methylphenyl)-5-[(4-phenylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 7417780
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole
CID 122194768
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 8581954
2-(4-fluorophenyl)-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 1168111
N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432814
2-(2-chloroethyl)-5-(2,3-dihydro-1-benzofuran-5-yl)-1,3,4-oxadiazole
CID 62199935
2-(4-methoxyphenyl)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 2579534
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 29065644

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 68663686) is 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole is Cc1ccc(CSc2nnc(-c3ccc4c(c3)CCO4)o2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is WWHUCXJKKHOXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12-2-4-13(5-3-12)11-23-18-20-19-17(22-18)15-6-7-16-14(10-15)8-9-21-16/h2-7,10H,8-9,11H2,1H3.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 324.41 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)-5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 68663686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).