N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide

C20H19N3O3S — CID 18569095

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
SMILESCn1c(-c2ccccc2)cnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19N3O3S/c1-23-16(14-5-3-2-4-6-14)12-21-20(23)27-13-19(24)22-15-7-8-17-18(11-15)26-10-9-25-17/h2-8,11-12H,9-10,13H2,1H3,(H,22,24)
InChIKeyHESLBNVMFGBWST-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.59
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide (PubChem CID 18569095) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
PubChem CID18569095
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
SMILESCn1c(-c2ccccc2)cnc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19N3O3S/c1-23-16(14-5-3-2-4-6-14)12-21-20(23)27-13-19(24)22-15-7-8-17-18(11-15)26-10-9-25-17/h2-8,11-12H,9-10,13H2,1H3,(H,22,24)
InChIKeyHESLBNVMFGBWST-UHFFFAOYSA-N
XLogP3.59
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 18569195
N-(3-fluoro-4-methylphenyl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 40510773
N-dibenzofuran-3-yl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 38113570
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40680000
N-[2-methyl-5-[[2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetyl]amino]phenyl]propanamide
CID 1451070
N-(3-chloro-4-cyanophenyl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 40510800
1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40671169
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2623241
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8730126
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3239180
N-(2,6-dichlorophenyl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 40510747
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide (CID 18569095) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide is Cn1c(-c2ccccc2)cnc1SCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide?
The InChIKey is HESLBNVMFGBWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-23-16(14-5-3-2-4-6-14)12-21-20(23)27-13-19(24)22-15-7-8-17-18(11-15)26-10-9-25-17/h2-8,11-12H,9-10,13H2,1H3,(H,22,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide has a molecular weight of 381.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 18569095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).