N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide

C18H24N4O4S — CID 22582998

IUPACN-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2nnc3n2CCCS3)cc(OCC)c1OCC
InChIInChI=1S/C18H24N4O4S/c1-4-24-13-10-12(11-14(25-5-2)15(13)26-6-3)16(23)19-17-20-21-18-22(17)8-7-9-27-18/h10-11H,4-9H2,1-3H3,(H,19,20,23)
InChIKeyXJFVDYKDELYWAR-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.22
Rot. Bonds8

About N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide

N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide (PubChem CID 22582998) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide
PubChem CID22582998
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC NameN-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide
SMILESCCOc1cc(C(=O)Nc2nnc3n2CCCS3)cc(OCC)c1OCC
InChIInChI=1S/C18H24N4O4S/c1-4-24-13-10-12(11-14(25-5-2)15(13)26-6-3)16(23)19-17-20-21-18-22(17)8-7-9-27-18/h10-11H,4-9H2,1-3H3,(H,19,20,23)
InChIKeyXJFVDYKDELYWAR-UHFFFAOYSA-N
XLogP3.22
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide?
The IUPAC name of N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide (CID 22582998) is N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide.
What is the SMILES notation for N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide?
The canonical SMILES for N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide is CCOc1cc(C(=O)Nc2nnc3n2CCCS3)cc(OCC)c1OCC.
What is the InChIKey of N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide?
The InChIKey is XJFVDYKDELYWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-4-24-13-10-12(11-14(25-5-2)15(13)26-6-3)16(23)19-17-20-21-18-22(17)8-7-9-27-18/h10-11H,4-9H2,1-3H3,(H,19,20,23).
What are the key properties of N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide?
N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide has a molecular weight of 392.48 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3]thiazin-3-yl)-3,4,5-triethoxybenzamide is sourced from PubChem (CID 22582998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).