5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole

C23H24N4OS — CID 71290599

IUPAC5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole
SMILESCc1cc(Oc2nc(-c3ccccc3)ns2)c(C)cc1CCn1cnc(C)c1C
InChIInChI=1S/C23H24N4OS/c1-15-13-21(28-23-25-22(26-29-23)19-8-6-5-7-9-19)16(2)12-20(15)10-11-27-14-24-17(3)18(27)4/h5-9,12-14H,10-11H2,1-4H3
InChIKeyMWMRTUHJPJKKOI-UHFFFAOYSA-N
MW404.54 g/mol
LogP5.67
Rot. Bonds6

About 5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole

5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole (PubChem CID 71290599) has the molecular formula C23H24N4OS and a molecular weight of 404.54 g/mol. Its IUPAC name is 5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole
PubChem CID71290599
Molecular FormulaC23H24N4OS
Molecular Weight404.54 g/mol
Exact Mass404.17
IUPAC Name5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole
SMILESCc1cc(Oc2nc(-c3ccccc3)ns2)c(C)cc1CCn1cnc(C)c1C
InChIInChI=1S/C23H24N4OS/c1-15-13-21(28-23-25-22(26-29-23)19-8-6-5-7-9-19)16(2)12-20(15)10-11-27-14-24-17(3)18(27)4/h5-9,12-14H,10-11H2,1-4H3
InChIKeyMWMRTUHJPJKKOI-UHFFFAOYSA-N
XLogP5.67
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole?
The IUPAC name of 5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole (CID 71290599) is 5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole is Cc1cc(Oc2nc(-c3ccccc3)ns2)c(C)cc1CCn1cnc(C)c1C.
What is the InChIKey of 5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole?
The InChIKey is MWMRTUHJPJKKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS/c1-15-13-21(28-23-25-22(26-29-23)19-8-6-5-7-9-19)16(2)12-20(15)10-11-27-14-24-17(3)18(27)4/h5-9,12-14H,10-11H2,1-4H3.
What are the key properties of 5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole?
5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole has a molecular weight of 404.54 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2,5-dimethylphenoxy]-3-phenyl-1,2,4-thiadiazole is sourced from PubChem (CID 71290599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).