(6S,7S)-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 40981187

IUPAC(6S,7S)-N-(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)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1
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)/t17-,18-/m0/s1
InChIKeyRULYTDGTTRUFJQ-ROUUACIJSA-N
MW393.52 g/mol
LogP3.48
Rot. Bonds5

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

(6S,7S)-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 40981187) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is (6S,7S)-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 Name(6S,7S)-N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40981187
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name(6S,7S)-N-(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)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1
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)/t17-,18-/m0/s1
InChIKeyRULYTDGTTRUFJQ-ROUUACIJSA-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

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

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Related Compounds

6-(3-chloro-4-methoxyphenyl)-N-(2-methylpropyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088292
(6R,7S)-N-(2-ethylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980517
(6R,7R)-N-(2-ethylphenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980518
methyl 4-[7-(benzylcarbamoyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]benzoate
CID 22332469
(6R,7S)-6-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980735
(6R,7S)-6-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981029
(6R,7R)-N,6-bis(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40978860
N-(4-fluorophenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 22332453
(6R,7S)-N-(2-methoxyethyl)-6-(4-methoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981025
(6R,7R)-3,6-diphenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980506
(6S,7S)-N-[(4-methoxyphenyl)methyl]-6-(4-methylphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980854
(6S,7R)-N-(4-chlorophenyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980494

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-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 (6S,7S)-N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40981187) is (6S,7S)-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 (6S,7S)-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 (6S,7S)-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)[C@H]1Sc2nnc(-c3ccccc3)n2N[C@H]1c1ccccc1.
What is the InChIKey of (6S,7S)-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-ROUUACIJSA-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)/t17-,18-/m0/s1.
What are the key properties of (6S,7S)-N-(2-methylpropyl)-3,6-diphenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7S)-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 (6S,7S)-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 40981187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).