2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide

C21H24N2O4S — CID 3322430

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCC(Sc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H24N2O4S/c1-15(28-18-6-7-19-20(14-18)27-13-12-26-19)21(24)22-16-2-4-17(5-3-16)23-8-10-25-11-9-23/h2-7,14-15H,8-13H2,1H3,(H,22,24)
InChIKeyKXWLZBUPZVNHHV-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.41
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 3322430) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID3322430
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCC(Sc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C21H24N2O4S/c1-15(28-18-6-7-19-20(14-18)27-13-12-26-19)21(24)22-16-2-4-17(5-3-16)23-8-10-25-11-9-23/h2-7,14-15H,8-13H2,1H3,(H,22,24)
InChIKeyKXWLZBUPZVNHHV-UHFFFAOYSA-N
XLogP3.41
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylacetamide
CID 2086772
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-methoxyphenyl)acetamide
CID 2089406
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 2461541
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 2516099
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 2997885
N-(2-cyanoethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-phenylacetamide
CID 2998787
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 4803461
2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 4806920
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(3,4-dimethoxyphenyl)acetamide
CID 9552023
2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 25162742
7-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4H-1,4-benzothiazin-3-one
CID 44361541
7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-4H-1,4-benzothiazin-3-one
CID 44361734

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide (CID 3322430) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide is CC(Sc1ccc2c(c1)OCCO2)C(=O)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is KXWLZBUPZVNHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-15(28-18-6-7-19-20(14-18)27-13-12-26-19)21(24)22-16-2-4-17(5-3-16)23-8-10-25-11-9-23/h2-7,14-15H,8-13H2,1H3,(H,22,24).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 400.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 3322430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).