(3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C20H18N4O4S — CID 51956709

IUPAC(3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCSc1nccn1-c1ccc(C(=O)NNC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H18N4O4S/c1-29-20-21-10-11-24(20)14-8-6-13(7-9-14)18(25)22-23-19(26)17-12-27-15-4-2-3-5-16(15)28-17/h2-11,17H,12H2,1H3,(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyLMEKGUYTOJKNOM-QGZVFWFLSA-N
MW410.46 g/mol
LogP2.20
Rot. Bonds4

About (3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

(3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 51956709) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is (3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID51956709
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name(3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCSc1nccn1-c1ccc(C(=O)NNC(=O)[C@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C20H18N4O4S/c1-29-20-21-10-11-24(20)14-8-6-13(7-9-14)18(25)22-23-19(26)17-12-27-15-4-2-3-5-16(15)28-17/h2-11,17H,12H2,1H3,(H,22,25)(H,23,26)/t17-/m1/s1
InChIKeyLMEKGUYTOJKNOM-QGZVFWFLSA-N
XLogP2.20
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.20
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'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-3-(4-fluorophenyl)-2-methylsulfanylimidazole-4-carbohydrazide
CID 43006495
N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55359051
N'-(4-ethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42889119
N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42888339
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
N'-(3-methoxy-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46671173
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971
(3R)-N'-[1-(4-imidazol-1-ylphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7040843
(3S)-N'-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2488522
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
CID 47004572
5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
CID 51968516
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of (3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 51956709) is (3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for (3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is CSc1nccn1-c1ccc(C(=O)NNC(=O)[C@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is LMEKGUYTOJKNOM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-29-20-21-10-11-24(20)14-8-6-13(7-9-14)18(25)22-23-19(26)17-12-27-15-4-2-3-5-16(15)28-17/h2-11,17H,12H2,1H3,(H,22,25)(H,23,26)/t17-/m1/s1.
What are the key properties of (3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
(3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 410.46 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 51956709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).