N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

C25H26N2O4S — CID 2123951

IUPACN-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)cc1
InChIInChI=1S/C25H26N2O4S/c1-16-12-22(23(29)15-32-21-10-8-19(9-11-21)26-18(3)28)17(2)27(16)13-20-14-30-24-6-4-5-7-25(24)31-20/h4-12,20H,13-15H2,1-3H3,(H,26,28)/t20-/m1/s1
InChIKeyVBCKDFPXKSWYNA-HXUWFJFHSA-N
MW450.56 g/mol
LogP4.88
Rot. Bonds7

About N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide

N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide (PubChem CID 2123951) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
PubChem CID2123951
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC NameN-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide
SMILESCC(=O)Nc1ccc(SCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)cc1
InChIInChI=1S/C25H26N2O4S/c1-16-12-22(23(29)15-32-21-10-8-19(9-11-21)26-18(3)28)17(2)27(16)13-20-14-30-24-6-4-5-7-25(24)31-20/h4-12,20H,13-15H2,1-3H3,(H,26,28)/t20-/m1/s1
InChIKeyVBCKDFPXKSWYNA-HXUWFJFHSA-N
XLogP4.88
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide with MolForge

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Related Compounds

1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2097401
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 40529408
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ium-1-ylethanone
CID 9249482
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 41093186
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171468
4-amino-3-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-methyl-1,2,4-triazin-5-one
CID 2115588
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2565584
1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2565580
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylpyridine-3-carbonitrile
CID 17392621
1-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-[4-(2-hydroxyphenyl)piperazin-1-yl]ethanone
CID 25391824
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 43012531
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 46519093

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The IUPAC name of N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide (CID 2123951) is N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide.
What is the SMILES notation for N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The canonical SMILES for N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(SCC(=O)c2cc(C)n(C[C@@H]3COc4ccccc4O3)c2C)cc1.
What is the InChIKey of N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
The InChIKey is VBCKDFPXKSWYNA-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-16-12-22(23(29)15-32-21-10-8-19(9-11-21)26-18(3)28)17(2)27(16)13-20-14-30-24-6-4-5-7-25(24)31-20/h4-12,20H,13-15H2,1-3H3,(H,26,28)/t20-/m1/s1.
What are the key properties of N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide?
N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide has a molecular weight of 450.56 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 2123951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).