7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one

C22H26N4OS — CID 102304155

IUPAC7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESCSCCC1Nc2ccc(C3=NCC(C)N3Cc3ccccc3)cc2NC1=O
InChIInChI=1S/C22H26N4OS/c1-15-13-23-21(26(15)14-16-6-4-3-5-7-16)17-8-9-18-20(12-17)25-22(27)19(24-18)10-11-28-2/h3-9,12,15,19,24H,10-11,13-14H2,1-2H3,(H,25,27)
InChIKeyCXVVPBZPKISTKY-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.82
Rot. Bonds6

About 7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one

7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one (PubChem CID 102304155) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one
PubChem CID102304155
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one
SMILESCSCCC1Nc2ccc(C3=NCC(C)N3Cc3ccccc3)cc2NC1=O
InChIInChI=1S/C22H26N4OS/c1-15-13-23-21(26(15)14-16-6-4-3-5-7-16)17-8-9-18-20(12-17)25-22(27)19(24-18)10-11-28-2/h3-9,12,15,19,24H,10-11,13-14H2,1-2H3,(H,25,27)
InChIKeyCXVVPBZPKISTKY-UHFFFAOYSA-N
XLogP3.82
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one?
The IUPAC name of 7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one (CID 102304155) is 7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one.
What is the SMILES notation for 7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one?
The canonical SMILES for 7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one is CSCCC1Nc2ccc(C3=NCC(C)N3Cc3ccccc3)cc2NC1=O.
What is the InChIKey of 7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one?
The InChIKey is CXVVPBZPKISTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-15-13-23-21(26(15)14-16-6-4-3-5-7-16)17-8-9-18-20(12-17)25-22(27)19(24-18)10-11-28-2/h3-9,12,15,19,24H,10-11,13-14H2,1-2H3,(H,25,27).
What are the key properties of 7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one?
7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one has a molecular weight of 394.54 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-benzyl-5-methyl-4,5-dihydroimidazol-2-yl)-3-(2-methylsulfanylethyl)-3,4-dihydro-1H-quinoxalin-2-one is sourced from PubChem (CID 102304155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).