2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

C23H27N3O5S — CID 55328741

IUPAC2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27N3O5S/c1-25(23(28)16-32-19-6-7-20-21(14-19)31-13-12-30-20)15-22(27)24-17-2-4-18(5-3-17)26-8-10-29-11-9-26/h2-7,14H,8-13,15-16H2,1H3,(H,24,27)
InChIKeyVGMOFNFWICNYJY-UHFFFAOYSA-N
MW457.55 g/mol
LogP2.48
Rot. Bonds7

About 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 55328741) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID55328741
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CSc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H27N3O5S/c1-25(23(28)16-32-19-6-7-20-21(14-19)31-13-12-30-20)15-22(27)24-17-2-4-18(5-3-17)26-8-10-29-11-9-26/h2-7,14H,8-13,15-16H2,1H3,(H,24,27)
InChIKeyVGMOFNFWICNYJY-UHFFFAOYSA-N
XLogP2.48
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 55455008
2-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide
CID 55487167
2-[methyl-[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 9200812
2-[ethyl-(2-naphthalen-2-ylsulfanylacetyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55369929
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4831881
2-[methyl-[2-(4-methylsulfanylanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55464363
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 100520127
3-acetamido-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]propanamide
CID 9409522
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(4-fluorophenyl)acetamide
CID 7458007
2-[[2-(2,4-dichlorophenoxy)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 4820741
N-[2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-2-oxoethyl]-2-phenylacetamide
CID 71944686
N,4-dimethyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 7551211

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 55328741) is 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)CSc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is VGMOFNFWICNYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-25(23(28)16-32-19-6-7-20-21(14-19)31-13-12-30-20)15-22(27)24-17-2-4-18(5-3-17)26-8-10-29-11-9-26/h2-7,14H,8-13,15-16H2,1H3,(H,24,27).
What are the key properties of 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 457.55 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 55328741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).