1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C23H24N2O5S — CID 3328252

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(C(C)C)c(OCc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C23H24N2O5S/c1-14(2)17-6-4-15(3)10-20(17)29-12-22-24-25-23(30-22)31-13-18(26)16-5-7-19-21(11-16)28-9-8-27-19/h4-7,10-11,14H,8-9,12-13H2,1-3H3
InChIKeyUGMLUTXSMRSHIA-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.83
Rot. Bonds8

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 3328252) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
PubChem CID3328252
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
SMILESCc1ccc(C(C)C)c(OCc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c1
InChIInChI=1S/C23H24N2O5S/c1-14(2)17-6-4-15(3)10-20(17)29-12-22-24-25-23(30-22)31-13-18(26)16-5-7-19-21(11-16)28-9-8-27-19/h4-7,10-11,14H,8-9,12-13H2,1-3H3
InChIKeyUGMLUTXSMRSHIA-UHFFFAOYSA-N
XLogP4.83
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 5223423
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 4274585
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dimethylphenyl)ethanone
CID 39606908
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(5-methyl-2-propan-2-ylphenoxy)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]ethanone
CID 3867939
1-(3,4-dichlorophenyl)-2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 55602941
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 39403307
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 16536546
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 646798
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 18293218
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(3,4-dimethylphenyl)ethyl]acetamide
CID 112786873
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2622874
2-[[5-[(2,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
CID 46669199

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 3328252) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is Cc1ccc(C(C)C)c(OCc2nnc(SCC(=O)c3ccc4c(c3)OCCO4)o2)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is UGMLUTXSMRSHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-14(2)17-6-4-15(3)10-20(17)29-12-22-24-25-23(30-22)31-13-18(26)16-5-7-19-21(11-16)28-9-8-27-19/h4-7,10-11,14H,8-9,12-13H2,1-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 440.52 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 3328252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).