1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one

C18H22N4O4S — CID 42688023

IUPAC1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCSc2nnc(COc3ccc4c(c3)OCO4)n21
InChIInChI=1S/C18H22N4O4S/c1-18(2,3)9-16(23)21-6-7-27-17-20-19-15(22(17)21)10-24-12-4-5-13-14(8-12)26-11-25-13/h4-5,8H,6-7,9-11H2,1-3H3
InChIKeyDNMZPIACUVJGDY-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.59
Rot. Bonds4

About 1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one

1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one (PubChem CID 42688023) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one
PubChem CID42688023
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCSc2nnc(COc3ccc4c(c3)OCO4)n21
InChIInChI=1S/C18H22N4O4S/c1-18(2,3)9-16(23)21-6-7-27-17-20-19-15(22(17)21)10-24-12-4-5-13-14(8-12)26-11-25-13/h4-5,8H,6-7,9-11H2,1-3H3
InChIKeyDNMZPIACUVJGDY-UHFFFAOYSA-N
XLogP2.59
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

1,3-benzodioxol-5-yl-[3-(2,3-dihydro-1H-inden-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone
CID 42687986
(3-fluorophenyl)-[3-[(3-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]methanone
CID 42687952
[3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone
CID 46077661
1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-2-methoxyethanone
CID 42688059
1-[3-[(2,5-dichlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]ethanone
CID 42688050
3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7424849
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
1-(1,3-benzodioxol-5-yloxy)-2-methylpropan-2-amine
CID 28917569
3-[[6-(1,3-benzodioxol-5-yloxy)-1-methylbenzimidazol-2-yl]methoxy]benzoic acid
CID 68662055
3-(1,3-benzodioxol-5-yloxymethyl)-6-[(4-fluorophenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 29134602
2-(1,3-benzodioxol-5-yloxy)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 94283082
7-(1,3-benzodioxol-5-yloxymethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42885339

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one (CID 42688023) is 1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCSc2nnc(COc3ccc4c(c3)OCO4)n21.
What is the InChIKey of 1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one?
The InChIKey is DNMZPIACUVJGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-18(2,3)9-16(23)21-6-7-27-17-20-19-15(22(17)21)10-24-12-4-5-13-14(8-12)26-11-25-13/h4-5,8H,6-7,9-11H2,1-3H3.
What are the key properties of 1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one?
1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one has a molecular weight of 390.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzodioxol-5-yloxymethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 42688023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).