N-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide

C22H24N4OS — CID 22332537

IUPACN-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)c1
InChIInChI=1S/C22H24N4OS/c1-15-11-16(2)13-17(12-15)23-20(27)14-28-22-21(26-9-5-6-10-26)24-18-7-3-4-8-19(18)25-22/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3,(H,23,27)
InChIKeyXRNUCDBFDXFRLM-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.58
Rot. Bonds5

About N-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide

N-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide (PubChem CID 22332537) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide
PubChem CID22332537
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC NameN-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)c1
InChIInChI=1S/C22H24N4OS/c1-15-11-16(2)13-17(12-15)23-20(27)14-28-22-21(26-9-5-6-10-26)24-18-7-3-4-8-19(18)25-22/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3,(H,23,27)
InChIKeyXRNUCDBFDXFRLM-UHFFFAOYSA-N
XLogP4.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide (CID 22332537) is N-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide is Cc1cc(C)cc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
The InChIKey is XRNUCDBFDXFRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-15-11-16(2)13-17(12-15)23-20(27)14-28-22-21(26-9-5-6-10-26)24-18-7-3-4-8-19(18)25-22/h3-4,7-8,11-13H,5-6,9-10,14H2,1-2H3,(H,23,27).
What are the key properties of N-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
N-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide has a molecular weight of 392.53 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide is sourced from PubChem (CID 22332537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).