N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

C13H13N3O3S — CID 710260

IUPACN-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O3S/c1-16-5-4-14-13(16)20-7-12(17)15-9-2-3-10-11(6-9)19-8-18-10/h2-6H,7-8H2,1H3,(H,15,17)
InChIKeySTSKLFSXXFQNLC-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.88
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 710260) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID710260
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H13N3O3S/c1-16-5-4-14-13(16)20-7-12(17)15-9-2-3-10-11(6-9)19-8-18-10/h2-6H,7-8H2,1H3,(H,15,17)
InChIKeySTSKLFSXXFQNLC-UHFFFAOYSA-N
XLogP1.88
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 710260) is N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is Cn1ccnc1SCC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is STSKLFSXXFQNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-16-5-4-14-13(16)20-7-12(17)15-9-2-3-10-11(6-9)19-8-18-10/h2-6H,7-8H2,1H3,(H,15,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 291.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 710260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).