(6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C25H23N5O3S — CID 92670229

IUPAC(6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccccc1
InChIInChI=1S/C25H23N5O3S/c1-32-20-15-9-8-14-19(20)26-24(31)23-22(17-10-4-2-5-11-17)29-30-21(27-28-25(30)34-23)16-33-18-12-6-3-7-13-18/h2-15,22-23,29H,16H2,1H3,(H,26,31)/t22-,23+/m1/s1
InChIKeyDGKPREAKNDGIEG-PKTZIBPZSA-N
MW473.56 g/mol
LogP4.26
Rot. Bonds7

About (6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 92670229) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is (6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID92670229
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name(6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCOc1ccccc1NC(=O)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccccc1
InChIInChI=1S/C25H23N5O3S/c1-32-20-15-9-8-14-19(20)26-24(31)23-22(17-10-4-2-5-11-17)29-30-21(27-28-25(30)34-23)16-33-18-12-6-3-7-13-18/h2-15,22-23,29H,16H2,1H3,(H,26,31)/t22-,23+/m1/s1
InChIKeyDGKPREAKNDGIEG-PKTZIBPZSA-N
XLogP4.26
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-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

N-(2-fluorophenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132154
N-(2-chlorophenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132153
N-(2-ethylphenyl)-6-(4-fluorophenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132176
(6R,7R)-6-(4-methoxyphenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005433
(6R,7S)-6-(4-methoxyphenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005435
6-(4-methoxyphenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132135
(6S,7S)-6-(4-methoxyphenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005436
(6R,7S)-N-(4-fluorophenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005483
N-(2-methoxyphenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17186272
(6R,7R)-N-(2-ethylphenyl)-6-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005628
(6R,7S)-N-(3,5-dimethylphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005479
(6S,7R)-N-(4-ethoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005490

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 92670229) is (6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is COc1ccccc1NC(=O)[C@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccccc1.
What is the InChIKey of (6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is DGKPREAKNDGIEG-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H23N5O3S/c1-32-20-15-9-8-14-19(20)26-24(31)23-22(17-10-4-2-5-11-17)29-30-21(27-28-25(30)34-23)16-33-18-12-6-3-7-13-18/h2-15,22-23,29H,16H2,1H3,(H,26,31)/t22-,23+/m1/s1.
What are the key properties of (6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-N-(2-methoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 92670229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).