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

C21H21N3O7S — CID 17253755

IUPACN-(1,3-benzodioxol-5-ylmethyl)-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)NCc3ccc4c(c3)OCO4)=C2)cc1OC
InChIInChI=1S/C21H21N3O7S/c1-24-16(21(25)22-11-13-4-6-18-20(8-13)31-12-30-18)10-15(23-32(24,26)27)14-5-7-17(28-2)19(9-14)29-3/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyJTAWPFVKKUVQDI-UHFFFAOYSA-N
MW459.48 g/mol
LogP1.61
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (PubChem CID 17253755) has the molecular formula C21H21N3O7S and a molecular weight of 459.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
PubChem CID17253755
Molecular FormulaC21H21N3O7S
Molecular Weight459.48 g/mol
Exact Mass459.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-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)NCc3ccc4c(c3)OCO4)=C2)cc1OC
InChIInChI=1S/C21H21N3O7S/c1-24-16(21(25)22-11-13-4-6-18-20(8-13)31-12-30-18)10-15(23-32(24,26)27)14-5-7-17(28-2)19(9-14)29-3/h4-10H,11-12H2,1-3H3,(H,22,25)
InChIKeyJTAWPFVKKUVQDI-UHFFFAOYSA-N
XLogP1.61
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 51.61
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-ylmethyl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (CID 17253755) is N-(1,3-benzodioxol-5-ylmethyl)-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-ylmethyl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-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)NCc3ccc4c(c3)OCO4)=C2)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is JTAWPFVKKUVQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7S/c1-24-16(21(25)22-11-13-4-6-18-20(8-13)31-12-30-18)10-15(23-32(24,26)27)14-5-7-17(28-2)19(9-14)29-3/h4-10H,11-12H2,1-3H3,(H,22,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 1.61, 6 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-ylmethyl)-5-(3,4-dimethoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 17253755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).