N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide

C26H29N7O3S — CID 129245136

IUPACN-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
SMILESCS(=O)(=O)N1CCN(c2nc3ccc(C(=O)NCCCn4ccnc4)cc3nc2-c2ccccc2)CC1
InChIInChI=1S/C26H29N7O3S/c1-37(35,36)33-16-14-32(15-17-33)25-24(20-6-3-2-4-7-20)29-23-18-21(8-9-22(23)30-25)26(34)28-10-5-12-31-13-11-27-19-31/h2-4,6-9,11,13,18-19H,5,10,12,14-17H2,1H3,(H,28,34)
InChIKeyWQANFULNNAOVOM-UHFFFAOYSA-N
MW519.63 g/mol
LogP2.39
Rot. Bonds8

About N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide

N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide (PubChem CID 129245136) has the molecular formula C26H29N7O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
PubChem CID129245136
Molecular FormulaC26H29N7O3S
Molecular Weight519.63 g/mol
Exact Mass519.21
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
SMILESCS(=O)(=O)N1CCN(c2nc3ccc(C(=O)NCCCn4ccnc4)cc3nc2-c2ccccc2)CC1
InChIInChI=1S/C26H29N7O3S/c1-37(35,36)33-16-14-32(15-17-33)25-24(20-6-3-2-4-7-20)29-23-18-21(8-9-22(23)30-25)26(34)28-10-5-12-31-13-11-27-19-31/h2-4,6-9,11,13,18-19H,5,10,12,14-17H2,1H3,(H,28,34)
InChIKeyWQANFULNNAOVOM-UHFFFAOYSA-N
XLogP2.39
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide
CID 118463654
butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 129258502
N-(3-imidazol-1-ylpropyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 118463624
3-(3,5-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463545
N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide
CID 118463507
2-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463490
2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463623
N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide
CID 118454046
2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463952
methyl 3-(4-methylsulfonylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67042359
3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463951
2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 160963823

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide (CID 129245136) is N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide is CS(=O)(=O)N1CCN(c2nc3ccc(C(=O)NCCCn4ccnc4)cc3nc2-c2ccccc2)CC1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide?
The InChIKey is WQANFULNNAOVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3S/c1-37(35,36)33-16-14-32(15-17-33)25-24(20-6-3-2-4-7-20)29-23-18-21(8-9-22(23)30-25)26(34)28-10-5-12-31-13-11-27-19-31/h2-4,6-9,11,13,18-19H,5,10,12,14-17H2,1H3,(H,28,34).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide?
N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 129245136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).