N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C22H22N4O4S — CID 55359051

IUPACN'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)NNC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C22H22N4O4S/c1-14-9-15(2)11-16(10-14)26-8-7-23-22(26)31-13-20(27)24-25-21(28)19-12-29-17-5-3-4-6-18(17)30-19/h3-11,19H,12-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyBVPFATDMJLFWKU-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.57
Rot. Bonds5

About N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 55359051) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID55359051
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESCc1cc(C)cc(-n2ccnc2SCC(=O)NNC(=O)C2COc3ccccc3O2)c1
InChIInChI=1S/C22H22N4O4S/c1-14-9-15(2)11-16(10-14)26-8-7-23-22(26)31-13-20(27)24-25-21(28)19-12-29-17-5-3-4-6-18(17)30-19/h3-11,19H,12-13H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyBVPFATDMJLFWKU-UHFFFAOYSA-N
XLogP2.57
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.57
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

(3R)-N'-[4-(2-methylsulfanylimidazol-1-yl)benzoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51956709
(3S)-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 32836414
N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 24664024
(3S)-N'-[2-(4-bromo-2-methylphenyl)sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2126886
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3239180
N'-[2-(pyridin-2-ylmethylsulfanyl)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55929035
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-ethylacetamide
CID 30803081
(3S)-N'-[2-(3-methylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7728635
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 51488308
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-1-phenylethanone
CID 33298165
(3S)-N'-(2-cyclopentylsulfanylacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 8763529
(3R)-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30379318

Frequently Asked Questions

What is the IUPAC name of N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 55359051) is N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is Cc1cc(C)cc(-n2ccnc2SCC(=O)NNC(=O)C2COc3ccccc3O2)c1.
What is the InChIKey of N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is BVPFATDMJLFWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-14-9-15(2)11-16(10-14)26-8-7-23-22(26)31-13-20(27)24-25-21(28)19-12-29-17-5-3-4-6-18(17)30-19/h3-11,19H,12-13H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 438.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 55359051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).