1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde

C17H15N5O2S — CID 18670248

IUPAC1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde
SMILESCOCN1c2cc(Cn3ccnc3C=O)ccc2Sc2nccnc21
InChIInChI=1S/C17H15N5O2S/c1-24-11-22-13-8-12(9-21-7-6-18-15(21)10-23)2-3-14(13)25-17-16(22)19-4-5-20-17/h2-8,10H,9,11H2,1H3
InChIKeyADYXAXDADSXUTK-UHFFFAOYSA-N
MW353.41 g/mol
LogP2.74
Rot. Bonds5

About 1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde

1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde (PubChem CID 18670248) has the molecular formula C17H15N5O2S and a molecular weight of 353.41 g/mol. Its IUPAC name is 1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde.

Molecular Properties

Compound Name1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde
PubChem CID18670248
Molecular FormulaC17H15N5O2S
Molecular Weight353.41 g/mol
Exact Mass353.09
IUPAC Name1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde
SMILESCOCN1c2cc(Cn3ccnc3C=O)ccc2Sc2nccnc21
InChIInChI=1S/C17H15N5O2S/c1-24-11-22-13-8-12(9-21-7-6-18-15(21)10-23)2-3-14(13)25-17-16(22)19-4-5-20-17/h2-8,10H,9,11H2,1H3
InChIKeyADYXAXDADSXUTK-UHFFFAOYSA-N
XLogP2.74
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde?
The IUPAC name of 1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde (CID 18670248) is 1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde.
What is the SMILES notation for 1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde?
The canonical SMILES for 1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde is COCN1c2cc(Cn3ccnc3C=O)ccc2Sc2nccnc21.
What is the InChIKey of 1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde?
The InChIKey is ADYXAXDADSXUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2S/c1-24-11-22-13-8-12(9-21-7-6-18-15(21)10-23)2-3-14(13)25-17-16(22)19-4-5-20-17/h2-8,10H,9,11H2,1H3.
What are the key properties of 1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde?
1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde has a molecular weight of 353.41 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[10-(methoxymethyl)pyrazino[2,3-b][1,4]benzothiazin-8-yl]methyl]imidazole-2-carbaldehyde is sourced from PubChem (CID 18670248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).