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

C18H17N3O5S — CID 92645136

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(SCc3cccc([N+](=O)[O-])c3)o2)cc1OC
InChIInChI=1S/C18H17N3O5S/c1-24-15-7-6-12(9-16(15)25-2)10-17-19-20-18(26-17)27-11-13-4-3-5-14(8-13)21(22)23/h3-9H,10-11H2,1-2H3
InChIKeyLJQFUYPCSCLYJC-UHFFFAOYSA-N
MW387.42 g/mol
LogP3.88
Rot. Bonds8

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

2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 92645136) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
PubChem CID92645136
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(Cc2nnc(SCc3cccc([N+](=O)[O-])c3)o2)cc1OC
InChIInChI=1S/C18H17N3O5S/c1-24-15-7-6-12(9-16(15)25-2)10-17-19-20-18(26-17)27-11-13-4-3-5-14(8-13)21(22)23/h3-9H,10-11H2,1-2H3
InChIKeyLJQFUYPCSCLYJC-UHFFFAOYSA-N
XLogP3.88
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzylsulfanyl-5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazole
CID 8708174
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-benzyl-5-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 46686008
2-[(3-chlorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole
CID 56735072
2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 17245190
2-(4-bromophenyl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 51139250
2-(2-methylfuran-3-yl)-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 29312294
N-(4-chloro-3-nitrophenyl)-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 17245199
2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-5-[(4-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 70694745
2-benzyl-5-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 17483144
2-[(3-fluorophenyl)methylsulfanyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9344535

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole (CID 92645136) is 2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is COc1ccc(Cc2nnc(SCc3cccc([N+](=O)[O-])c3)o2)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is LJQFUYPCSCLYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5S/c1-24-15-7-6-12(9-16(15)25-2)10-17-19-20-18(26-17)27-11-13-4-3-5-14(8-13)21(22)23/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole?
2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 387.42 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-5-[(3-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 92645136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).