1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one

C21H27N5OS — CID 143692602

IUPAC1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one
SMILESCN1CCN(Sc2ccc3c(c2)[nH]c(=O)c2cnc(C4CCCCC4)n23)CC1
InChIInChI=1S/C21H27N5OS/c1-24-9-11-25(12-10-24)28-16-7-8-18-17(13-16)23-21(27)19-14-22-20(26(18)19)15-5-3-2-4-6-15/h7-8,13-15H,2-6,9-12H2,1H3,(H,23,27)
InChIKeyBOJSMTNULOVAAD-UHFFFAOYSA-N
MW397.55 g/mol
LogP3.48
Rot. Bonds3

About 1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one

1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one (PubChem CID 143692602) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one.

Molecular Properties

Compound Name1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one
PubChem CID143692602
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one
SMILESCN1CCN(Sc2ccc3c(c2)[nH]c(=O)c2cnc(C4CCCCC4)n23)CC1
InChIInChI=1S/C21H27N5OS/c1-24-9-11-25(12-10-24)28-16-7-8-18-17(13-16)23-21(27)19-14-22-20(26(18)19)15-5-3-2-4-6-15/h7-8,13-15H,2-6,9-12H2,1H3,(H,23,27)
InChIKeyBOJSMTNULOVAAD-UHFFFAOYSA-N
XLogP3.48
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one?
The IUPAC name of 1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one (CID 143692602) is 1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one.
What is the SMILES notation for 1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one?
The canonical SMILES for 1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one is CN1CCN(Sc2ccc3c(c2)[nH]c(=O)c2cnc(C4CCCCC4)n23)CC1.
What is the InChIKey of 1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one?
The InChIKey is BOJSMTNULOVAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-24-9-11-25(12-10-24)28-16-7-8-18-17(13-16)23-21(27)19-14-22-20(26(18)19)15-5-3-2-4-6-15/h7-8,13-15H,2-6,9-12H2,1H3,(H,23,27).
What are the key properties of 1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one?
1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one has a molecular weight of 397.55 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-7-(4-methylpiperazin-1-yl)sulfanyl-5H-imidazo[1,5-a]quinoxalin-4-one is sourced from PubChem (CID 143692602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).