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

C17H15N3O5S2 — CID 22515340

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide
SMILESCN1C(C(=O)NCc2ccc3c(c2)OCO3)=CC(c2cccs2)=NS1(=O)=O
InChIInChI=1S/C17H15N3O5S2/c1-20-13(8-12(19-27(20,22)23)16-3-2-6-26-16)17(21)18-9-11-4-5-14-15(7-11)25-10-24-14/h2-8H,9-10H2,1H3,(H,18,21)
InChIKeyTXPLZALKSUYLLP-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.66
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide (PubChem CID 22515340) has the molecular formula C17H15N3O5S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide
PubChem CID22515340
Molecular FormulaC17H15N3O5S2
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide
SMILESCN1C(C(=O)NCc2ccc3c(c2)OCO3)=CC(c2cccs2)=NS1(=O)=O
InChIInChI=1S/C17H15N3O5S2/c1-20-13(8-12(19-27(20,22)23)16-3-2-6-26-16)17(21)18-9-11-4-5-14-15(7-11)25-10-24-14/h2-8H,9-10H2,1H3,(H,18,21)
InChIKeyTXPLZALKSUYLLP-UHFFFAOYSA-N
XLogP1.66
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide (CID 22515340) is N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide is CN1C(C(=O)NCc2ccc3c(c2)OCO3)=CC(c2cccs2)=NS1(=O)=O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide?
The InChIKey is TXPLZALKSUYLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S2/c1-20-13(8-12(19-27(20,22)23)16-3-2-6-26-16)17(21)18-9-11-4-5-14-15(7-11)25-10-24-14/h2-8H,9-10H2,1H3,(H,18,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 1.66, 4 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)-2-methyl-1,1-dioxo-5-thiophen-2-yl-1,2,6-thiadiazine-3-carboxamide is sourced from PubChem (CID 22515340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).