N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

C19H23N3O6S2 — CID 41105405

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C19H23N3O6S2/c1-22(9-14-10-26-15-4-2-3-5-16(15)27-14)18(23)11-29-19-21-20-17(28-19)8-13-6-7-30(24,25)12-13/h2-5,13-14H,6-12H2,1H3/t13-,14-/m1/s1
InChIKeyJELJPCNDBSYAJH-ZIAGYGMSSA-N
MW453.54 g/mol
LogP1.44
Rot. Bonds7

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 41105405) has the molecular formula C19H23N3O6S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
PubChem CID41105405
Molecular FormulaC19H23N3O6S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1
InChIInChI=1S/C19H23N3O6S2/c1-22(9-14-10-26-15-4-2-3-5-16(15)27-14)18(23)11-29-19-21-20-17(28-19)8-13-6-7-30(24,25)12-13/h2-5,13-14H,6-12H2,1H3/t13-,14-/m1/s1
InChIKeyJELJPCNDBSYAJH-ZIAGYGMSSA-N
XLogP1.44
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide with MolForge

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41105407
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 41105408
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 9377849
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9379437
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-propan-2-ylphenyl)ethanone
CID 43015556
2-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 9379419
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40718272
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 39968448
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18230410
2-[4-(cyclopropylamino)quinazolin-2-yl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 18101525
3-[[5-[(2-bromophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]thiolane 1,1-dioxide
CID 42893870
2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1-methyl-2-phenylindol-3-yl)ethanone
CID 41060758

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 41105405) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is CN(C[C@@H]1COc2ccccc2O1)C(=O)CSc1nnc(C[C@H]2CCS(=O)(=O)C2)o1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is JELJPCNDBSYAJH-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H23N3O6S2/c1-22(9-14-10-26-15-4-2-3-5-16(15)27-14)18(23)11-29-19-21-20-17(28-19)8-13-6-7-30(24,25)12-13/h2-5,13-14H,6-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 453.54 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 41105405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).