N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C17H17N3O4S — CID 55929035

IUPACN'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CSCc1ccccn1)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C17H17N3O4S/c21-16(11-25-10-12-5-3-4-8-18-12)19-20-17(22)15-9-23-13-6-1-2-7-14(13)24-15/h1-8,15H,9-11H2,(H,19,21)(H,20,22)
InChIKeyNAMBAWIYLTYXAS-UHFFFAOYSA-N
MW359.41 g/mol
LogP1.30
Rot. Bonds5

About N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 55929035) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID55929035
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CSCc1ccccn1)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C17H17N3O4S/c21-16(11-25-10-12-5-3-4-8-18-12)19-20-17(22)15-9-23-13-6-1-2-7-14(13)24-15/h1-8,15H,9-11H2,(H,19,21)(H,20,22)
InChIKeyNAMBAWIYLTYXAS-UHFFFAOYSA-N
XLogP1.30
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.30
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

(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8763529
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 9373992
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N-[1-(pyridin-2-ylmethyl)pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94811681
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-(trifluoromethylsulfanyl)pyridine-3-carbohydrazide
CID 47845889
(3S)-N'-[2-(1,3-dioxoisoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 26799774
(3R)-N'-[2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 6599199
N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55359051
N'-(3-phenoxypropanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 3619045
N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethoxypyridine-3-carbohydrazide
CID 7936972
potassium N-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamodithioate
CID 23710046
N'-[2-(4-chlorophenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2788339

Frequently Asked Questions

What is the IUPAC name of N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 55929035) is N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(CSCc1ccccn1)NNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is NAMBAWIYLTYXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c21-16(11-25-10-12-5-3-4-8-18-12)19-20-17(22)15-9-23-13-6-1-2-7-14(13)24-15/h1-8,15H,9-11H2,(H,19,21)(H,20,22).
What are the key properties of N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 359.41 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 55929035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).