N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide

C25H25NO4S — CID 46286318

IUPACN-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide
SMILESCOc1ccc(CC(Cc2ccc3c(c2)OCO3)NC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C25H25NO4S/c1-28-21-10-7-18(8-11-21)13-20(14-19-9-12-23-24(15-19)30-17-29-23)26-25(27)16-31-22-5-3-2-4-6-22/h2-12,15,20H,13-14,16-17H2,1H3,(H,26,27)
InChIKeyFYBPRRLZRRHEKD-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.49
Rot. Bonds9

About N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide

N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide (PubChem CID 46286318) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide
PubChem CID46286318
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide
SMILESCOc1ccc(CC(Cc2ccc3c(c2)OCO3)NC(=O)CSc2ccccc2)cc1
InChIInChI=1S/C25H25NO4S/c1-28-21-10-7-18(8-11-21)13-20(14-19-9-12-23-24(15-19)30-17-29-23)26-25(27)16-31-22-5-3-2-4-6-22/h2-12,15,20H,13-14,16-17H2,1H3,(H,26,27)
InChIKeyFYBPRRLZRRHEKD-UHFFFAOYSA-N
XLogP4.49
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-chlorobenzamide
CID 92865420
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propanamide
CID 46286320
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]cyclohexanecarboxamide
CID 46286311
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-oxochromene-3-carboxamide
CID 20930276
(2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 72714681
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-ethoxybenzamide
CID 92865458
methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate
CID 92865236
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
4-acetamido-N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]benzamide
CID 46286319
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(dimethylamino)benzamide
CID 46286295
1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea
CID 46286139
N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide
CID 92865489

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide (CID 46286318) is N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide is COc1ccc(CC(Cc2ccc3c(c2)OCO3)NC(=O)CSc2ccccc2)cc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide?
The InChIKey is FYBPRRLZRRHEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-28-21-10-7-18(8-11-21)13-20(14-19-9-12-23-24(15-19)30-17-29-23)26-25(27)16-31-22-5-3-2-4-6-22/h2-12,15,20H,13-14,16-17H2,1H3,(H,26,27).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide?
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide has a molecular weight of 435.55 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide is sourced from PubChem (CID 46286318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).