N-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

C20H19N3O7S — CID 17253726

IUPACN-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCOc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc4c(c3)OCO4)=C2)cc1OC
InChIInChI=1S/C20H19N3O7S/c1-23-15(20(24)21-13-5-7-17-19(9-13)30-11-29-17)10-14(22-31(23,25)26)12-4-6-16(27-2)18(8-12)28-3/h4-10H,11H2,1-3H3,(H,21,24)
InChIKeySLOFQYWRJHWGPU-UHFFFAOYSA-N
MW445.45 g/mol
LogP1.93
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide

N-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (PubChem CID 17253726) has the molecular formula C20H19N3O7S and a molecular weight of 445.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
PubChem CID17253726
Molecular FormulaC20H19N3O7S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCOc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc4c(c3)OCO4)=C2)cc1OC
InChIInChI=1S/C20H19N3O7S/c1-23-15(20(24)21-13-5-7-17-19(9-13)30-11-29-17)10-14(22-31(23,25)26)12-4-6-16(27-2)18(8-12)28-3/h4-10H,11H2,1-3H3,(H,21,24)
InChIKeySLOFQYWRJHWGPU-UHFFFAOYSA-N
XLogP1.93
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (CID 17253726) is N-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is COc1ccc(C2=NS(=O)(=O)N(C)C(C(=O)Nc3ccc4c(c3)OCO4)=C2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is SLOFQYWRJHWGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7S/c1-23-15(20(24)21-13-5-7-17-19(9-13)30-11-29-17)10-14(22-31(23,25)26)12-4-6-16(27-2)18(8-12)28-3/h4-10H,11H2,1-3H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 17253726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).