2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole

C20H19N5O4S — CID 16583344

IUPAC2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCCCc3nc(-c4ccncc4)no3)o2)c(OC)c1
InChIInChI=1S/C20H19N5O4S/c1-26-14-5-6-15(16(12-14)27-2)19-23-24-20(28-19)30-11-3-4-17-22-18(25-29-17)13-7-9-21-10-8-13/h5-10,12H,3-4,11H2,1-2H3
InChIKeyDBQMOEGXNRCRHG-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.92
Rot. Bonds9

About 2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole

2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole (PubChem CID 16583344) has the molecular formula C20H19N5O4S and a molecular weight of 425.47 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole
PubChem CID16583344
Molecular FormulaC20H19N5O4S
Molecular Weight425.47 g/mol
Exact Mass425.12
IUPAC Name2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCCCc3nc(-c4ccncc4)no3)o2)c(OC)c1
InChIInChI=1S/C20H19N5O4S/c1-26-14-5-6-15(16(12-14)27-2)19-23-24-20(28-19)30-11-3-4-17-22-18(25-29-17)13-7-9-21-10-8-13/h5-10,12H,3-4,11H2,1-2H3
InChIKeyDBQMOEGXNRCRHG-UHFFFAOYSA-N
XLogP3.92
TPSA109.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole (CID 16583344) is 2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCCCc3nc(-c4ccncc4)no3)o2)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole?
The InChIKey is DBQMOEGXNRCRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S/c1-26-14-5-6-15(16(12-14)27-2)19-23-24-20(28-19)30-11-3-4-17-22-18(25-29-17)13-7-9-21-10-8-13/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of 2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole?
2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 425.47 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-5-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 16583344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).