[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C21H19N3O5S — CID 22515270

IUPAC[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCN1C(C(=O)N2CCCc3ccccc32)=CC(c2ccc3c(c2)OCO3)=NS1(=O)=O
InChIInChI=1S/C21H19N3O5S/c1-23-18(21(25)24-10-4-6-14-5-2-3-7-17(14)24)12-16(22-30(23,26)27)15-8-9-19-20(11-15)29-13-28-19/h2-3,5,7-9,11-12H,4,6,10,13H2,1H3
InChIKeyBPSNCZVXPFVQOT-UHFFFAOYSA-N
MW425.47 g/mol
LogP2.26
Rot. Bonds2

About [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 22515270) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID22515270
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Name[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESCN1C(C(=O)N2CCCc3ccccc32)=CC(c2ccc3c(c2)OCO3)=NS1(=O)=O
InChIInChI=1S/C21H19N3O5S/c1-23-18(21(25)24-10-4-6-14-5-2-3-7-17(14)24)12-16(22-30(23,26)27)15-8-9-19-20(11-15)29-13-28-19/h2-3,5,7-9,11-12H,4,6,10,13H2,1H3
InChIKeyBPSNCZVXPFVQOT-UHFFFAOYSA-N
XLogP2.26
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydro-2H-quinolin-1-yl-[2-methyl-5-(4-methylphenyl)-1,1-dioxo-1,2,6-thiadiazin-3-yl]methanone
CID 17253522
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3878709
[1-(1,3-benzodioxol-5-yl)cyclopropyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 113198898
2-(1,3-benzodioxol-5-ylamino)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 109007346
[6-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109157414
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-5-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109266278
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 78808593
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
CID 46271542
[4-(1,3-benzodioxol-5-ylmethylamino)-2-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109212442
N-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]acetamide
CID 113132893
5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 4884885
N-(1,3-benzodioxol-5-yl)-5-(3,4-dihydro-2H-quinolin-1-yl)pyridine-2-carboxamide
CID 109197942

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 22515270) is [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is CN1C(C(=O)N2CCCc3ccccc32)=CC(c2ccc3c(c2)OCO3)=NS1(=O)=O.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is BPSNCZVXPFVQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c1-23-18(21(25)24-10-4-6-14-5-2-3-7-17(14)24)12-16(22-30(23,26)27)15-8-9-19-20(11-15)29-13-28-19/h2-3,5,7-9,11-12H,4,6,10,13H2,1H3.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
[5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 425.47 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazin-3-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 22515270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).