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

C26H25N5O3S — CID 17132149

IUPACN-(4-ethoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCOc1ccc(NC(=O)C2Sc3nnc(COc4ccccc4)n3NC2c2ccccc2)cc1
InChIInChI=1S/C26H25N5O3S/c1-2-33-21-15-13-19(14-16-21)27-25(32)24-23(18-9-5-3-6-10-18)30-31-22(28-29-26(31)35-24)17-34-20-11-7-4-8-12-20/h3-16,23-24,30H,2,17H2,1H3,(H,27,32)
InChIKeySVVFEYFYODAACN-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.65
Rot. Bonds8

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

N-(4-ethoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 17132149) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID17132149
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC NameN-(4-ethoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCOc1ccc(NC(=O)C2Sc3nnc(COc4ccccc4)n3NC2c2ccccc2)cc1
InChIInChI=1S/C26H25N5O3S/c1-2-33-21-15-13-19(14-16-21)27-25(32)24-23(18-9-5-3-6-10-18)30-31-22(28-29-26(31)35-24)17-34-20-11-7-4-8-12-20/h3-16,23-24,30H,2,17H2,1H3,(H,27,32)
InChIKeySVVFEYFYODAACN-UHFFFAOYSA-N
XLogP4.65
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-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-(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) is N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCOc1ccc(NC(=O)C2Sc3nnc(COc4ccccc4)n3NC2c2ccccc2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is SVVFEYFYODAACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-2-33-21-15-13-19(14-16-21)27-25(32)24-23(18-9-5-3-6-10-18)30-31-22(28-29-26(31)35-24)17-34-20-11-7-4-8-12-20/h3-16,23-24,30H,2,17H2,1H3,(H,27,32).
What are the key properties of N-(4-ethoxyphenyl)-3-(phenoxymethyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
N-(4-ethoxyphenyl)-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 487.59 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-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 17132149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).