N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C21H23N5OS — CID 6621018

IUPACN-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCC(C)CNC(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccccc1
InChIInChI=1S/C21H23N5OS/c1-14(2)13-22-20(27)18-17(15-9-5-3-6-10-15)25-26-19(23-24-21(26)28-18)16-11-7-4-8-12-16/h3-12,14,17-18,25H,13H2,1-2H3,(H,22,27)
InChIKeyRULYTDGTTRUFJQ-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.48
Rot. Bonds5

About N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 6621018) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID6621018
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCC(C)CNC(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccccc1
InChIInChI=1S/C21H23N5OS/c1-14(2)13-22-20(27)18-17(15-9-5-3-6-10-15)25-26-19(23-24-21(26)28-18)16-11-7-4-8-12-16/h3-12,14,17-18,25H,13H2,1-2H3,(H,22,27)
InChIKeyRULYTDGTTRUFJQ-UHFFFAOYSA-N
XLogP3.48
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 6621018) is N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CC(C)CNC(=O)C1Sc2nnc(-c3ccccc3)n2NC1c1ccccc1.
What is the InChIKey of N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is RULYTDGTTRUFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-14(2)13-22-20(27)18-17(15-9-5-3-6-10-15)25-26-19(23-24-21(26)28-18)16-11-7-4-8-12-16/h3-12,14,17-18,25H,13H2,1-2H3,(H,22,27).
What are the key properties of N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 393.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 6621018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).