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

C24H20FN5O2S — CID 41005604

IUPAC(6R,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H20FN5O2S/c25-17-13-11-16(12-14-17)21-22(23(31)26-18-7-3-1-4-8-18)33-24-28-27-20(30(24)29-21)15-32-19-9-5-2-6-10-19/h1-14,21-22,29H,15H2,(H,26,31)/t21-,22-/m1/s1
InChIKeySRLCGNRKLPDDQK-FGZHOGPDSA-N
MW461.52 g/mol
LogP4.39
Rot. Bonds6

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

(6R,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 41005604) has the molecular formula C24H20FN5O2S and a molecular weight of 461.52 g/mol. Its IUPAC name is (6R,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID41005604
Molecular FormulaC24H20FN5O2S
Molecular Weight461.52 g/mol
Exact Mass461.13
IUPAC Name(6R,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESO=C(Nc1ccccc1)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C24H20FN5O2S/c25-17-13-11-16(12-14-17)21-22(23(31)26-18-7-3-1-4-8-18)33-24-28-27-20(30(24)29-21)15-32-19-9-5-2-6-10-19/h1-14,21-22,29H,15H2,(H,26,31)/t21-,22-/m1/s1
InChIKeySRLCGNRKLPDDQK-FGZHOGPDSA-N
XLogP4.39
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-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

(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
6-(4-fluorophenyl)-N-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132179
(6R,7S)-6-(4-fluorophenyl)-N-(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005611
6-(4-fluorophenyl)-N-(3-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132164
(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
(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
(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
(6S,7S)-N,6-bis(4-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005684
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
(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
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 17132149

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 41005604) is (6R,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-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,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is O=C(Nc1ccccc1)[C@@H]1Sc2nnc(COc3ccccc3)n2N[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (6R,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is SRLCGNRKLPDDQK-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H20FN5O2S/c25-17-13-11-16(12-14-17)21-22(23(31)26-18-7-3-1-4-8-18)33-24-28-27-20(30(24)29-21)15-32-19-9-5-2-6-10-19/h1-14,21-22,29H,15H2,(H,26,31)/t21-,22-/m1/s1.
What are the key properties of (6R,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-6-(4-fluorophenyl)-3-(phenoxymethyl)-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 41005604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).