N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide

C20H17FN4O4S — CID 43006495

IUPACN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
SMILESCSc1ncc(C(=O)NNC(=O)C2COc3ccccc3O2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O4S/c1-30-20-22-10-14(25(20)13-8-6-12(21)7-9-13)18(26)23-24-19(27)17-11-28-15-4-2-3-5-16(15)29-17/h2-10,17H,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyGBHGAKOMNVCQPB-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.33
Rot. Bonds4

About N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide

N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide (PubChem CID 43006495) has the molecular formula C20H17FN4O4S and a molecular weight of 428.45 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
PubChem CID43006495
Molecular FormulaC20H17FN4O4S
Molecular Weight428.45 g/mol
Exact Mass428.10
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
SMILESCSc1ncc(C(=O)NNC(=O)C2COc3ccccc3O2)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O4S/c1-30-20-22-10-14(25(20)13-8-6-12(21)7-9-13)18(26)23-24-19(27)17-11-28-15-4-2-3-5-16(15)29-17/h2-10,17H,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyGBHGAKOMNVCQPB-UHFFFAOYSA-N
XLogP2.33
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-benzoyl-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 30532232
(3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51956709
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971
2,3-dihydro-1,4-benzodioxin-3-ylmethyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 43026675
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbohydrazide
CID 24559581
N'-[2-(2-fluorophenyl)-2-methylpropanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60616476
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
CID 47004572
N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide
CID 40855424
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42888339
3-(4-fluorophenyl)-2-methylsulfanyl-N-quinolin-3-ylimidazole-4-carboxamide
CID 55515096

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide (CID 43006495) is N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide is CSc1ncc(C(=O)NNC(=O)C2COc3ccccc3O2)n1-c1ccc(F)cc1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide?
The InChIKey is GBHGAKOMNVCQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4S/c1-30-20-22-10-14(25(20)13-8-6-12(21)7-9-13)18(26)23-24-19(27)17-11-28-15-4-2-3-5-16(15)29-17/h2-10,17H,11H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide?
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide has a molecular weight of 428.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide is sourced from PubChem (CID 43006495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).