3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide

C20H19F2N5O3S — CID 42876456

IUPAC3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide
SMILESO=C(NCCOc1ccccc1)N1CCSc2nnc(COc3ccc(F)cc3F)n21
InChIInChI=1S/C20H19F2N5O3S/c21-14-6-7-17(16(22)12-14)30-13-18-24-25-20-27(18)26(9-11-31-20)19(28)23-8-10-29-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,23,28)
InChIKeyOTKBJKCHPAFEKB-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.97
Rot. Bonds7

About 3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide

3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide (PubChem CID 42876456) has the molecular formula C20H19F2N5O3S and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide.

Molecular Properties

Compound Name3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide
PubChem CID42876456
Molecular FormulaC20H19F2N5O3S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide
SMILESO=C(NCCOc1ccccc1)N1CCSc2nnc(COc3ccc(F)cc3F)n21
InChIInChI=1S/C20H19F2N5O3S/c21-14-6-7-17(16(22)12-14)30-13-18-24-25-20-27(18)26(9-11-31-20)19(28)23-8-10-29-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,23,28)
InChIKeyOTKBJKCHPAFEKB-UHFFFAOYSA-N
XLogP2.97
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide?
The IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide (CID 42876456) is 3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide.
What is the SMILES notation for 3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide?
The canonical SMILES for 3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide is O=C(NCCOc1ccccc1)N1CCSc2nnc(COc3ccc(F)cc3F)n21.
What is the InChIKey of 3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide?
The InChIKey is OTKBJKCHPAFEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3S/c21-14-6-7-17(16(22)12-14)30-13-18-24-25-20-27(18)26(9-11-31-20)19(28)23-8-10-29-15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,23,28).
What are the key properties of 3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide?
3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide has a molecular weight of 447.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenoxy)methyl]-N-(2-phenoxyethyl)-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide is sourced from PubChem (CID 42876456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).