N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide

C16H12F3N3O4S — CID 47845889

IUPACN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)c1cccnc1SC(F)(F)F
InChIInChI=1S/C16H12F3N3O4S/c17-16(18,19)27-15-9(4-3-7-20-15)13(23)21-22-14(24)12-8-25-10-5-1-2-6-11(10)26-12/h1-7,12H,8H2,(H,21,23)(H,22,24)
InChIKeyNZMBZPKUTQGSKT-UHFFFAOYSA-N
MW399.35 g/mol
LogP2.29
Rot. Bonds3

About N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide

N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide (PubChem CID 47845889) has the molecular formula C16H12F3N3O4S and a molecular weight of 399.35 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide
PubChem CID47845889
Molecular FormulaC16H12F3N3O4S
Molecular Weight399.35 g/mol
Exact Mass399.05
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)c1cccnc1SC(F)(F)F
InChIInChI=1S/C16H12F3N3O4S/c17-16(18,19)27-15-9(4-3-7-20-15)13(23)21-22-14(24)12-8-25-10-5-1-2-6-11(10)26-12/h1-7,12H,8H2,(H,21,23)(H,22,24)
InChIKeyNZMBZPKUTQGSKT-UHFFFAOYSA-N
XLogP2.29
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide
CID 7936972
N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55929035
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971
N'-(3-hydroxynaphthalene-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 43016628
(3S)-N'-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2488522
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
(3R)-N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 29446706
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 38220831
5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
CID 51968516

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide (CID 47845889) is N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide is O=C(NNC(=O)C1COc2ccccc2O1)c1cccnc1SC(F)(F)F.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide?
The InChIKey is NZMBZPKUTQGSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4S/c17-16(18,19)27-15-9(4-3-7-20-15)13(23)21-22-14(24)12-8-25-10-5-1-2-6-11(10)26-12/h1-7,12H,8H2,(H,21,23)(H,22,24).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide?
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide has a molecular weight of 399.35 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide is sourced from PubChem (CID 47845889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).