N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide

C25H24N2O5S — CID 18905608

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
SMILESCC(Sc1cccc(NC(=O)COc2ccccc2)c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H24N2O5S/c1-17(25(29)27-19-10-11-22-23(15-19)31-13-12-30-22)33-21-9-5-6-18(14-21)26-24(28)16-32-20-7-3-2-4-8-20/h2-11,14-15,17H,12-13,16H2,1H3,(H,26,28)(H,27,29)
InChIKeyXOJKGICPIIIXOT-UHFFFAOYSA-N
MW464.54 g/mol
LogP4.59
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide (PubChem CID 18905608) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
PubChem CID18905608
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
SMILESCC(Sc1cccc(NC(=O)COc2ccccc2)c1)C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H24N2O5S/c1-17(25(29)27-19-10-11-22-23(15-19)31-13-12-30-22)33-21-9-5-6-18(14-21)26-24(28)16-32-20-7-3-2-4-8-20/h2-11,14-15,17H,12-13,16H2,1H3,(H,26,28)(H,27,29)
InChIKeyXOJKGICPIIIXOT-UHFFFAOYSA-N
XLogP4.59
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-N-phenylpropanamide
CID 19631549
N-(2-chlorophenyl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide
CID 18905544
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901288
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-phenoxyethylsulfanyl)propanamide
CID 32513261
2-[2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanoylamino]benzamide
CID 18905603
N-[(E)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309985
N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316322
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906184
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19317185
N-(1,3-benzodioxol-5-yl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 4789688
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
2-[4-[(2-phenoxyacetyl)amino]phenyl]sulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 22782289

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide (CID 18905608) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide is CC(Sc1cccc(NC(=O)COc2ccccc2)c1)C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide?
The InChIKey is XOJKGICPIIIXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-17(25(29)27-19-10-11-22-23(15-19)31-13-12-30-22)33-21-9-5-6-18(14-21)26-24(28)16-32-20-7-3-2-4-8-20/h2-11,14-15,17H,12-13,16H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide has a molecular weight of 464.54 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 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-[3-[(2-phenoxyacetyl)amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 18905608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).