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

C20H19N3O6S — CID 46271542

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCOc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc4c(c3)OCO4)=C2)c1
InChIInChI=1S/C20H19N3O6S/c1-23-17(20(24)21-11-13-6-7-18-19(8-13)29-12-28-18)10-16(22-30(23,25)26)14-4-3-5-15(9-14)27-2/h3-10H,11-12H2,1-2H3,(H,21,24)
InChIKeyTXHLDRUCIOJDIH-UHFFFAOYSA-N
MW429.45 g/mol
LogP1.60
Rot. Bonds5

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

N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (PubChem CID 46271542) has the molecular formula C20H19N3O6S and a molecular weight of 429.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
PubChem CID46271542
Molecular FormulaC20H19N3O6S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide
SMILESCOc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc4c(c3)OCO4)=C2)c1
InChIInChI=1S/C20H19N3O6S/c1-23-17(20(24)21-11-13-6-7-18-19(8-13)29-12-28-18)10-16(22-30(23,25)26)14-4-3-5-15(9-14)27-2/h3-10H,11-12H2,1-2H3,(H,21,24)
InChIKeyTXHLDRUCIOJDIH-UHFFFAOYSA-N
XLogP1.60
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 42785674
5-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
CID 22520135
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CID 110619481
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)pyridine-3-carboxamide
CID 53010769
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066488
N-(1,3-benzodioxol-5-ylmethyl)-4-[6-(3-methoxyphenoxy)pyridazin-3-yl]benzamide
CID 46386955
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-methoxy-2-(3-methoxyphenyl)ethyl]oxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide (CID 46271542) is N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methoxyphenyl)-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-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is COc1cccc(C2=NS(=O)(=O)N(C)C(C(=O)NCc3ccc4c(c3)OCO4)=C2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is TXHLDRUCIOJDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6S/c1-23-17(20(24)21-11-13-6-7-18-19(8-13)29-12-28-18)10-16(22-30(23,25)26)14-4-3-5-15(9-14)27-2/h3-10H,11-12H2,1-2H3,(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 429.45 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(3-methoxyphenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 46271542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).