5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one

C29H26N4O3S — CID 159480935

IUPAC5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one
SMILESCS(=O)(=O)c1cccc(-c2nc3ccc(C(=O)CCCCn4ccnc4)cc3nc2-c2ccccc2)c1
InChIInChI=1S/C29H26N4O3S/c1-37(35,36)24-11-7-10-23(18-24)29-28(21-8-3-2-4-9-21)32-26-19-22(13-14-25(26)31-29)27(34)12-5-6-16-33-17-15-30-20-33/h2-4,7-11,13-15,17-20H,5-6,12,16H2,1H3
InChIKeyLWZMCCYNHKGMMX-UHFFFAOYSA-N
MW510.62 g/mol
LogP5.62
Rot. Bonds9

About 5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one

5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one (PubChem CID 159480935) has the molecular formula C29H26N4O3S and a molecular weight of 510.62 g/mol. Its IUPAC name is 5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one.

Molecular Properties

Compound Name5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one
PubChem CID159480935
Molecular FormulaC29H26N4O3S
Molecular Weight510.62 g/mol
Exact Mass510.17
IUPAC Name5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one
SMILESCS(=O)(=O)c1cccc(-c2nc3ccc(C(=O)CCCCn4ccnc4)cc3nc2-c2ccccc2)c1
InChIInChI=1S/C29H26N4O3S/c1-37(35,36)24-11-7-10-23(18-24)29-28(21-8-3-2-4-9-21)32-26-19-22(13-14-25(26)31-29)27(34)12-5-6-16-33-17-15-30-20-33/h2-4,7-11,13-15,17-20H,5-6,12,16H2,1H3
InChIKeyLWZMCCYNHKGMMX-UHFFFAOYSA-N
XLogP5.62
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.62
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-bis(4-methylphenyl)quinoxalin-6-yl]-5-imidazol-1-ylpentan-1-one
CID 148658685
ethyl 3-[4-[7-(5-imidazol-1-ylpentanoyl)-3-phenylquinoxalin-2-yl]phenyl]propanoate
CID 149391836
3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463951
2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463623
3-(3,5-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463545
2-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463490
5-imidazol-1-yl-1-(3-phenyl-2-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylquinoxalin-6-yl)pentan-1-one
CID 160827657
2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 123750659
N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 129245136
N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide
CID 118454046
N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide
CID 118463507
2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463952

Frequently Asked Questions

What is the IUPAC name of 5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one?
The IUPAC name of 5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one (CID 159480935) is 5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one.
What is the SMILES notation for 5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one?
The canonical SMILES for 5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one is CS(=O)(=O)c1cccc(-c2nc3ccc(C(=O)CCCCn4ccnc4)cc3nc2-c2ccccc2)c1.
What is the InChIKey of 5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one?
The InChIKey is LWZMCCYNHKGMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3S/c1-37(35,36)24-11-7-10-23(18-24)29-28(21-8-3-2-4-9-21)32-26-19-22(13-14-25(26)31-29)27(34)12-5-6-16-33-17-15-30-20-33/h2-4,7-11,13-15,17-20H,5-6,12,16H2,1H3.
What are the key properties of 5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one?
5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one has a molecular weight of 510.62 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imidazol-1-yl-1-[2-(3-methylsulfonylphenyl)-3-phenylquinoxalin-6-yl]pentan-1-one is sourced from PubChem (CID 159480935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).