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

C22H20N4O4S — CID 42687986

IUPAC1,3-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
SMILESO=C(c1ccc2c(c1)OCO2)N1CCSc2nnc(COc3ccc4c(c3)CCC4)n21
InChIInChI=1S/C22H20N4O4S/c27-21(16-5-7-18-19(11-16)30-13-29-18)25-8-9-31-22-24-23-20(26(22)25)12-28-17-6-4-14-2-1-3-15(14)10-17/h4-7,10-11H,1-3,8-9,12-13H2
InChIKeyPZIHOAYQHXYUPV-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.96
Rot. Bonds4

About 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

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 (PubChem CID 42687986) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID42687986
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name1,3-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
SMILESO=C(c1ccc2c(c1)OCO2)N1CCSc2nnc(COc3ccc4c(c3)CCC4)n21
InChIInChI=1S/C22H20N4O4S/c27-21(16-5-7-18-19(11-16)30-13-29-18)25-8-9-31-22-24-23-20(26(22)25)12-28-17-6-4-14-2-1-3-15(14)10-17/h4-7,10-11H,1-3,8-9,12-13H2
InChIKeyPZIHOAYQHXYUPV-UHFFFAOYSA-N
XLogP2.96
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113101460
[3-[(4-chlorophenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-5-yl]-cyclohexylmethanone
CID 46077661
N-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 2709578
1,3-benzodioxol-5-yl-[(2S)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidin-3-yl]methanone
CID 7396899
1,3-benzodioxol-5-yl-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]methanone
CID 122281135
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
1,3-benzodioxol-5-yl-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]methanone
CID 110646151
1-(1,3-benzodioxole-5-carbonyl)piperidine-2,6-dione
CID 154718540
2-chloro-5-(2,3-dihydro-1H-inden-5-yloxymethyl)-1,3,4-thiadiazole
CID 80606126
3-[[5-(1,3-benzodioxol-5-yloxymethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7424849

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1ccc2c(c1)OCO2)N1CCSc2nnc(COc3ccc4c(c3)CCC4)n21.
What is the InChIKey of 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?
The InChIKey is PZIHOAYQHXYUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c27-21(16-5-7-18-19(11-16)30-13-29-18)25-8-9-31-22-24-23-20(26(22)25)12-28-17-6-4-14-2-1-3-15(14)10-17/h4-7,10-11H,1-3,8-9,12-13H2.
What are the key properties of 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?
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 has a molecular weight of 436.49 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42687986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).