N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide

C23H23N3O4S — CID 31647723

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nccn1-c1ccc(C(C)C)cc1)OCO2
InChIInChI=1S/C23H23N3O4S/c1-14(2)16-4-6-17(7-5-16)26-9-8-24-23(26)31-12-22(28)25-19-11-21-20(29-13-30-21)10-18(19)15(3)27/h4-11,14H,12-13H2,1-3H3,(H,25,28)
InChIKeyCAOIGBUEKVBNKO-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.66
Rot. Bonds7

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 31647723) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID31647723
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CSc1nccn1-c1ccc(C(C)C)cc1)OCO2
InChIInChI=1S/C23H23N3O4S/c1-14(2)16-4-6-17(7-5-16)26-9-8-24-23(26)31-12-22(28)25-19-11-21-20(29-13-30-21)10-18(19)15(3)27/h4-11,14H,12-13H2,1-3H3,(H,25,28)
InChIKeyCAOIGBUEKVBNKO-UHFFFAOYSA-N
XLogP4.66
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 31187238
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25332135
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[6-chloro-3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 31191025
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7845648
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)acetamide
CID 18130905
N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide
CID 51431650
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2H-triazol-4-ylsulfanyl)acetamide
CID 6498500
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[cyclopropyl-[(4-propan-2-ylphenyl)methyl]amino]acetamide
CID 8916116
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[4-benzyl-5-[(1S)-1-(dimethylamino)propyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41309678
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7557553
2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide
CID 94700017

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide (CID 31647723) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide is CC(=O)c1cc2c(cc1NC(=O)CSc1nccn1-c1ccc(C(C)C)cc1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is CAOIGBUEKVBNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-14(2)16-4-6-17(7-5-16)26-9-8-24-23(26)31-12-22(28)25-19-11-21-20(29-13-30-21)10-18(19)15(3)27/h4-11,14H,12-13H2,1-3H3,(H,25,28).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 437.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 31647723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).