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

C24H20FN5O2S — CID 17132154

IUPACN-(2-fluorophenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESO=C(Nc1ccccc1F)C1Sc2nnc(COc3ccccc3)n2NC1c1ccccc1
InChIInChI=1S/C24H20FN5O2S/c25-18-13-7-8-14-19(18)26-23(31)22-21(16-9-3-1-4-10-16)29-30-20(27-28-24(30)33-22)15-32-17-11-5-2-6-12-17/h1-14,21-22,29H,15H2,(H,26,31)
InChIKeyFHTBAEPPSGEQNW-UHFFFAOYSA-N
MW461.52 g/mol
LogP4.39
Rot. Bonds6

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

N-(2-fluorophenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 17132154) has the molecular formula C24H20FN5O2S and a molecular weight of 461.52 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID17132154
Molecular FormulaC24H20FN5O2S
Molecular Weight461.52 g/mol
Exact Mass461.13
IUPAC NameN-(2-fluorophenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESO=C(Nc1ccccc1F)C1Sc2nnc(COc3ccccc3)n2NC1c1ccccc1
InChIInChI=1S/C24H20FN5O2S/c25-18-13-7-8-14-19(18)26-23(31)22-21(16-9-3-1-4-10-16)29-30-20(27-28-24(30)33-22)15-32-17-11-5-2-6-12-17/h1-14,21-22,29H,15H2,(H,26,31)
InChIKeyFHTBAEPPSGEQNW-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-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 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) is N-(2-fluorophenyl)-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 N-(2-fluorophenyl)-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 N-(2-fluorophenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is O=C(Nc1ccccc1F)C1Sc2nnc(COc3ccccc3)n2NC1c1ccccc1.
What is the InChIKey of N-(2-fluorophenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is FHTBAEPPSGEQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O2S/c25-18-13-7-8-14-19(18)26-23(31)22-21(16-9-3-1-4-10-16)29-30-20(27-28-24(30)33-22)15-32-17-11-5-2-6-12-17/h1-14,21-22,29H,15H2,(H,26,31).
What are the key properties of N-(2-fluorophenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
N-(2-fluorophenyl)-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 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 N-(2-fluorophenyl)-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 17132154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).