N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide

C24H25N5O2S — CID 46324732

IUPACN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
SMILESCc1[nH]cnc1CSCCNC(=O)c1ccc(Cn2c(=O)c(C)nc3ccccc32)cc1
InChIInChI=1S/C24H25N5O2S/c1-16-21(27-15-26-16)14-32-12-11-25-23(30)19-9-7-18(8-10-19)13-29-22-6-4-3-5-20(22)28-17(2)24(29)31/h3-10,15H,11-14H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyYAKNXOPPCPVQQN-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.45
Rot. Bonds8

About N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide

N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide (PubChem CID 46324732) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
PubChem CID46324732
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC NameN-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
SMILESCc1[nH]cnc1CSCCNC(=O)c1ccc(Cn2c(=O)c(C)nc3ccccc32)cc1
InChIInChI=1S/C24H25N5O2S/c1-16-21(27-15-26-16)14-32-12-11-25-23(30)19-9-7-18(8-10-19)13-29-22-6-4-3-5-20(22)28-17(2)24(29)31/h3-10,15H,11-14H2,1-2H3,(H,25,30)(H,26,27)
InChIKeyYAKNXOPPCPVQQN-UHFFFAOYSA-N
XLogP3.45
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-N-propylbenzamide
CID 46324669
N-[(2S)-butan-2-yl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 92869667
N-[(3-chlorophenyl)methyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324645
4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
CID 92869686
N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324664
4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]-N-(4-phenylbutan-2-yl)benzamide
CID 46324693
3-methyl-1-[(4-methylphenyl)methyl]quinoxalin-2-one
CID 13170889
1-benzyl-3-methylquinoxalin-2-one
CID 139051924
1-benzyl-N-[2-(4-chlorophenyl)ethyl]-3-methyl-2-oxoquinoxaline-6-carboxamide
CID 53005123
1-benzyl-3-methyl-N-[2-(4-methylsulfanylphenyl)ethyl]-2-oxoquinoxaline-6-carboxamide
CID 53058393
N-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324731
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
CID 72852334

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide?
The IUPAC name of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide (CID 46324732) is N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide is Cc1[nH]cnc1CSCCNC(=O)c1ccc(Cn2c(=O)c(C)nc3ccccc32)cc1.
What is the InChIKey of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide?
The InChIKey is YAKNXOPPCPVQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-16-21(27-15-26-16)14-32-12-11-25-23(30)19-9-7-18(8-10-19)13-29-22-6-4-3-5-20(22)28-17(2)24(29)31/h3-10,15H,11-14H2,1-2H3,(H,25,30)(H,26,27).
What are the key properties of N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide?
N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide has a molecular weight of 447.56 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide is sourced from PubChem (CID 46324732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).