N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide

C21H20N6O3 — CID 49424297

IUPACN-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
SMILESCc1nc(-c2ccc(NC(=O)CCC(=O)N3CC(=O)Nc4ccccc43)cc2)n[nH]1
InChIInChI=1S/C21H20N6O3/c1-13-22-21(26-25-13)14-6-8-15(9-7-14)23-18(28)10-11-20(30)27-12-19(29)24-16-4-2-3-5-17(16)27/h2-9H,10-12H2,1H3,(H,23,28)(H,24,29)(H,22,25,26)
InChIKeyGSBISKGGYXGELX-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.48
Rot. Bonds5

About N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide

N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide (PubChem CID 49424297) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide.

Molecular Properties

Compound NameN-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
PubChem CID49424297
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
SMILESCc1nc(-c2ccc(NC(=O)CCC(=O)N3CC(=O)Nc4ccccc43)cc2)n[nH]1
InChIInChI=1S/C21H20N6O3/c1-13-22-21(26-25-13)14-6-8-15(9-7-14)23-18(28)10-11-20(30)27-12-19(29)24-16-4-2-3-5-17(16)27/h2-9H,10-12H2,1H3,(H,23,28)(H,24,29)(H,22,25,26)
InChIKeyGSBISKGGYXGELX-UHFFFAOYSA-N
XLogP2.48
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 55845935
N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-2-(2-oxo-1,3-dihydroindol-6-yl)acetamide
CID 122140644
N-(2-methylquinolin-8-yl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide;hydrochloride
CID 171667543
N-(4-methylphenyl)-3-oxo-2,4-dihydroquinoxaline-1-carboxamide
CID 60639702
N-[2-(methylamino)ethyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 119502929
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]propanamide
CID 55798647
4-[3-(4-methylphenyl)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 41453577
2-(4-ethylpiperazin-1-yl)-N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]acetamide
CID 131930825
4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)butanamide
CID 51174755
N-[5-chloro-2-(dimethylamino)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 55360109
N-cyclopropyl-4-methyl-3-[[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]amino]benzamide
CID 55786174
N-(1,3-benzothiazol-2-ylmethyl)-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide
CID 38284256

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
The IUPAC name of N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide (CID 49424297) is N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide.
What is the SMILES notation for N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
The canonical SMILES for N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide is Cc1nc(-c2ccc(NC(=O)CCC(=O)N3CC(=O)Nc4ccccc43)cc2)n[nH]1.
What is the InChIKey of N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
The InChIKey is GSBISKGGYXGELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-13-22-21(26-25-13)14-6-8-15(9-7-14)23-18(28)10-11-20(30)27-12-19(29)24-16-4-2-3-5-17(16)27/h2-9H,10-12H2,1H3,(H,23,28)(H,24,29)(H,22,25,26).
What are the key properties of N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide?
N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide has a molecular weight of 404.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanamide is sourced from PubChem (CID 49424297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).