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

C25H22FN5O2S — CID 17132164

IUPAC6-(4-fluorophenyl)-N-(3-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1cccc(NC(=O)C2Sc3nnc(COc4ccccc4)n3NC2c2ccc(F)cc2)c1
InChIInChI=1S/C25H22FN5O2S/c1-16-6-5-7-19(14-16)27-24(32)23-22(17-10-12-18(26)13-11-17)30-31-21(28-29-25(31)34-23)15-33-20-8-3-2-4-9-20/h2-14,22-23,30H,15H2,1H3,(H,27,32)
InChIKeyZIODFUFRNDGGRR-UHFFFAOYSA-N
MW475.55 g/mol
LogP4.70
Rot. Bonds6

About 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

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 (PubChem CID 17132164) has the molecular formula C25H22FN5O2S and a molecular weight of 475.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(4-fluorophenyl)-N-(3-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID17132164
Molecular FormulaC25H22FN5O2S
Molecular Weight475.55 g/mol
Exact Mass475.15
IUPAC Name6-(4-fluorophenyl)-N-(3-methylphenyl)-3-(phenoxymethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1cccc(NC(=O)C2Sc3nnc(COc4ccccc4)n3NC2c2ccc(F)cc2)c1
InChIInChI=1S/C25H22FN5O2S/c1-16-6-5-7-19(14-16)27-24(32)23-22(17-10-12-18(26)13-11-17)30-31-21(28-29-25(31)34-23)15-33-20-8-3-2-4-9-20/h2-14,22-23,30H,15H2,1H3,(H,27,32)
InChIKeyZIODFUFRNDGGRR-UHFFFAOYSA-N
XLogP4.70
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(NC(=O)C2Sc3nnc(COc4ccccc4)n3NC2c2ccc(F)cc2)c1.
What is the InChIKey of 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?
The InChIKey is ZIODFUFRNDGGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2S/c1-16-6-5-7-19(14-16)27-24(32)23-22(17-10-12-18(26)13-11-17)30-31-21(28-29-25(31)34-23)15-33-20-8-3-2-4-9-20/h2-14,22-23,30H,15H2,1H3,(H,27,32).
What are the key properties of 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?
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 has a molecular weight of 475.55 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 17132164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).