4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

C19H21N3O3S — CID 8005625

IUPAC4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCc1c(C)noc1C
InChIInChI=1S/C19H21N3O3S/c1-4-22-16(14-5-6-17-18(9-14)24-8-7-23-17)10-20-19(22)26-11-15-12(2)21-25-13(15)3/h5-6,9-10H,4,7-8,11H2,1-3H3
InChIKeyZKAQHHFPPZPABW-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.24
Rot. Bonds5

About 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole

4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 8005625) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID8005625
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
SMILESCCn1c(-c2ccc3c(c2)OCCO3)cnc1SCc1c(C)noc1C
InChIInChI=1S/C19H21N3O3S/c1-4-22-16(14-5-6-17-18(9-14)24-8-7-23-17)10-20-19(22)26-11-15-12(2)21-25-13(15)3/h5-6,9-10H,4,7-8,11H2,1-3H3
InChIKeyZKAQHHFPPZPABW-UHFFFAOYSA-N
XLogP4.24
TPSA62.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 35362740
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-1,3-thiazole
CID 167939226
3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]pyridine
CID 55574764
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
CID 30989759
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)acetamide
CID 18193871
7-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51645412
ethyl 6-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55375018
(3R)-3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyloxolan-2-one
CID 94819417
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 17392830
3-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylazepan-2-one
CID 47018283
2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylcycloheptan-1-one
CID 55590233
4-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 3406576

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole (CID 8005625) is 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCc1c(C)noc1C.
What is the InChIKey of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is ZKAQHHFPPZPABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-4-22-16(14-5-6-17-18(9-14)24-8-7-23-17)10-20-19(22)26-11-15-12(2)21-25-13(15)3/h5-6,9-10H,4,7-8,11H2,1-3H3.
What are the key properties of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole?
4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 371.46 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 8005625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).