[6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone

C23H25N5O3S — CID 22332482

IUPAC[6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone
SMILESCCOc1ccc(C2Nn3c(nnc3-c3ccccc3)SC2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H25N5O3S/c1-2-31-18-10-8-16(9-11-18)19-20(22(29)27-12-14-30-15-13-27)32-23-25-24-21(28(23)26-19)17-6-4-3-5-7-17/h3-11,19-20,26H,2,12-15H2,1H3
InChIKeyZHURVGZNHRBSTE-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.96
Rot. Bonds5

About [6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone

[6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone (PubChem CID 22332482) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is [6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone
PubChem CID22332482
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name[6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone
SMILESCCOc1ccc(C2Nn3c(nnc3-c3ccccc3)SC2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H25N5O3S/c1-2-31-18-10-8-16(9-11-18)19-20(22(29)27-12-14-30-15-13-27)32-23-25-24-21(28(23)26-19)17-6-4-3-5-7-17/h3-11,19-20,26H,2,12-15H2,1H3
InChIKeyZHURVGZNHRBSTE-UHFFFAOYSA-N
XLogP2.96
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone (CID 22332482) is [6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone is CCOc1ccc(C2Nn3c(nnc3-c3ccccc3)SC2C(=O)N2CCOCC2)cc1.
What is the InChIKey of [6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone?
The InChIKey is ZHURVGZNHRBSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-2-31-18-10-8-16(9-11-18)19-20(22(29)27-12-14-30-15-13-27)32-23-25-24-21(28(23)26-19)17-6-4-3-5-7-17/h3-11,19-20,26H,2,12-15H2,1H3.
What are the key properties of [6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone?
[6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone has a molecular weight of 451.55 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-ethoxyphenyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-7-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 22332482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).