N-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide

C21H22N4O2S — CID 22332561

IUPACN-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide
SMILESCOc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)c1
InChIInChI=1S/C21H22N4O2S/c1-27-16-8-6-7-15(13-16)22-19(26)14-28-21-20(25-11-4-5-12-25)23-17-9-2-3-10-18(17)24-21/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,22,26)
InChIKeyFFPSCIONPHFBBI-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.97
Rot. Bonds6

About N-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide

N-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide (PubChem CID 22332561) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide
PubChem CID22332561
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide
SMILESCOc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)c1
InChIInChI=1S/C21H22N4O2S/c1-27-16-8-6-7-15(13-16)22-19(26)14-28-21-20(25-11-4-5-12-25)23-17-9-2-3-10-18(17)24-21/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,22,26)
InChIKeyFFPSCIONPHFBBI-UHFFFAOYSA-N
XLogP3.97
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide (CID 22332561) is N-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide is COc1cccc(NC(=O)CSc2nc3ccccc3nc2N2CCCC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
The InChIKey is FFPSCIONPHFBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-27-16-8-6-7-15(13-16)22-19(26)14-28-21-20(25-11-4-5-12-25)23-17-9-2-3-10-18(17)24-21/h2-3,6-10,13H,4-5,11-12,14H2,1H3,(H,22,26).
What are the key properties of N-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
N-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide has a molecular weight of 394.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide is sourced from PubChem (CID 22332561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).