2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole

C18H18N2O3S — CID 8708174

IUPAC2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(SCc3ccccc3)o2)cc1OC
InChIInChI=1S/C18H18N2O3S/c1-21-15-9-8-14(10-16(15)22-2)11-17-19-20-18(23-17)24-12-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKeyRZURBBPLDITSLB-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.97
Rot. Bonds7

About 2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole

2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole (PubChem CID 8708174) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole
PubChem CID8708174
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(SCc3ccccc3)o2)cc1OC
InChIInChI=1S/C18H18N2O3S/c1-21-15-9-8-14(10-16(15)22-2)11-17-19-20-18(23-17)24-12-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKeyRZURBBPLDITSLB-UHFFFAOYSA-N
XLogP3.97
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole
CID 8708558
2-[(3,4-dimethoxyphenyl)methyl]-5-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 8707879
2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92645136
2-benzyl-5-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 17483144
1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7420173
2-benzylsulfanyl-5-ethyl-1,3,4-oxadiazole
CID 8708192
2-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 56735072
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
2-(3,4-dimethoxyphenyl)-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 110656547
6-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]pyridine-2-carbonitrile
CID 133392550
2-[(4-ethylphenyl)methyl]-5-[(4-iodophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 92658731
2-[4-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 30289917

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole (CID 8708174) is 2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole is COc1ccc(Cc2nnc(SCc3ccccc3)o2)cc1OC.
What is the InChIKey of 2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is RZURBBPLDITSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-21-15-9-8-14(10-16(15)22-2)11-17-19-20-18(23-17)24-12-13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole?
2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 342.42 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 8708174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).