N-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide

C21H21FN4OS — CID 22332549

IUPACN-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2nc1N1CCCC1)NCc1ccc(F)cc1
InChIInChI=1S/C21H21FN4OS/c22-16-9-7-15(8-10-16)13-23-19(27)14-28-21-20(26-11-3-4-12-26)24-17-5-1-2-6-18(17)25-21/h1-2,5-10H,3-4,11-14H2,(H,23,27)
InChIKeyXJLQWGBRSZDTQY-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.78
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide

N-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide (PubChem CID 22332549) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide
PubChem CID22332549
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc2ccccc2nc1N1CCCC1)NCc1ccc(F)cc1
InChIInChI=1S/C21H21FN4OS/c22-16-9-7-15(8-10-16)13-23-19(27)14-28-21-20(26-11-3-4-12-26)24-17-5-1-2-6-18(17)25-21/h1-2,5-10H,3-4,11-14H2,(H,23,27)
InChIKeyXJLQWGBRSZDTQY-UHFFFAOYSA-N
XLogP3.78
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide (CID 22332549) is N-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide is O=C(CSc1nc2ccccc2nc1N1CCCC1)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
The InChIKey is XJLQWGBRSZDTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c22-16-9-7-15(8-10-16)13-23-19(27)14-28-21-20(26-11-3-4-12-26)24-17-5-1-2-6-18(17)25-21/h1-2,5-10H,3-4,11-14H2,(H,23,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide?
N-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide has a molecular weight of 396.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide is sourced from PubChem (CID 22332549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).