1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide

C26H25N3O2S — CID 53058393

IUPAC1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide
SMILESCSc1ccc(CCNC(=O)c2ccc3c(c2)nc(C)c(=O)n3Cc2ccccc2)cc1
InChIInChI=1S/C26H25N3O2S/c1-18-26(31)29(17-20-6-4-3-5-7-20)24-13-10-21(16-23(24)28-18)25(30)27-15-14-19-8-11-22(32-2)12-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,27,30)
InChIKeyFSDSXUCYTIYORX-UHFFFAOYSA-N
MW443.57 g/mol
LogP4.45
Rot. Bonds7

About 1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide

1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide (PubChem CID 53058393) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide
PubChem CID53058393
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide
SMILESCSc1ccc(CCNC(=O)c2ccc3c(c2)nc(C)c(=O)n3Cc2ccccc2)cc1
InChIInChI=1S/C26H25N3O2S/c1-18-26(31)29(17-20-6-4-3-5-7-20)24-13-10-21(16-23(24)28-18)25(30)27-15-14-19-8-11-22(32-2)12-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,27,30)
InChIKeyFSDSXUCYTIYORX-UHFFFAOYSA-N
XLogP4.45
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 53005123
1-benzyl-N-(3-ethoxypropyl)-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 53058345
1-benzyl-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 53058369
N-[(4-methylsulfanylphenyl)methyl]-4-[(3,6,7-trimethyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324801
1-benzyl-3-methyl-2-oxo-N-(thiophen-2-ylmethyl)quinoxaline-6-carboxamide
CID 53058343
4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-N-propylbenzamide
CID 46324669
1-benzyl-3-methyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-oxoquinoxaline-6-carboxamide
CID 95065821
1-ethyl-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 53058291
1-benzyl-3-methyl-N-[[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2-oxoquinoxaline-6-carboxamide
CID 95065840
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 34306532
N-[2-(3-methoxyphenyl)ethyl]-1,3-dimethyl-2-oxoquinoxaline-6-carboxamide
CID 53003089
4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide
CID 46324693

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide?
The IUPAC name of 1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide (CID 53058393) is 1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide.
What is the SMILES notation for 1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide?
The canonical SMILES for 1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide is CSc1ccc(CCNC(=O)c2ccc3c(c2)nc(C)c(=O)n3Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide?
The InChIKey is FSDSXUCYTIYORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-18-26(31)29(17-20-6-4-3-5-7-20)24-13-10-21(16-23(24)28-18)25(30)27-15-14-19-8-11-22(32-2)12-9-19/h3-13,16H,14-15,17H2,1-2H3,(H,27,30).
What are the key properties of 1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide?
1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide is sourced from PubChem (CID 53058393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).