2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide

C12H11N3O3S — CID 94700017

IUPAC2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide
SMILESNC(=O)CSc1nccn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O3S/c13-11(16)6-19-12-14-3-4-15(12)8-1-2-9-10(5-8)18-7-17-9/h1-5H,6-7H2,(H2,13,16)
InChIKeyOJUSCWZKMKLNOB-UHFFFAOYSA-N
MW277.31 g/mol
LogP1.18
Rot. Bonds4

About 2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide

2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide (PubChem CID 94700017) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide
PubChem CID94700017
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide
SMILESNC(=O)CSc1nccn1-c1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O3S/c13-11(16)6-19-12-14-3-4-15(12)8-1-2-9-10(5-8)18-7-17-9/h1-5H,6-7H2,(H2,13,16)
InChIKeyOJUSCWZKMKLNOB-UHFFFAOYSA-N
XLogP1.18
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine
CID 94700120
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 82131580
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methylacetamide
CID 42023930
N'-[2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetyl]-1,3-benzodioxole-5-carbohydrazide
CID 9020928
1-(1,3-benzodioxol-5-yl)-2-methylsulfonylimidazole
CID 82133808
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 7870886
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetamide
CID 31647723
N-(1,3-benzodioxol-5-yl)-1-[2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetyl]piperidine-4-carboxamide
CID 17474982
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3239180
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46806722
1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone
CID 51113568
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 33077261

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide (CID 94700017) is 2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide is NC(=O)CSc1nccn1-c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is OJUSCWZKMKLNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c13-11(16)6-19-12-14-3-4-15(12)8-1-2-9-10(5-8)18-7-17-9/h1-5H,6-7H2,(H2,13,16).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide?
2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 277.31 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 94700017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).