5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole

C20H24N4O3S — CID 35362740

IUPAC5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCc1noc(C(C)(C)C)n1
InChIInChI=1S/C20H24N4O3S/c1-5-24-14(13-6-7-15-16(10-13)26-9-8-25-15)11-21-19(24)28-12-17-22-18(27-23-17)20(2,3)4/h6-7,10-11H,5,8-9,12H2,1-4H3
InChIKeyDUQCYXVSWMGCCY-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.31
Rot. Bonds5

About 5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole

5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 35362740) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is 5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID35362740
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCc1noc(C(C)(C)C)n1
InChIInChI=1S/C20H24N4O3S/c1-5-24-14(13-6-7-15-16(10-13)26-9-8-25-15)11-21-19(24)28-12-17-22-18(27-23-17)20(2,3)4/h6-7,10-11H,5,8-9,12H2,1-4H3
InChIKeyDUQCYXVSWMGCCY-UHFFFAOYSA-N
XLogP4.31
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole (CID 35362740) is 5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCc1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is DUQCYXVSWMGCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-5-24-14(13-6-7-15-16(10-13)26-9-8-25-15)11-21-19(24)28-12-17-22-18(27-23-17)20(2,3)4/h6-7,10-11H,5,8-9,12H2,1-4H3.
What are the key properties of 5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole?
5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 400.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 35362740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).