N-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide

C21H28N6O — CID 50832893

IUPACN-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide
SMILESCCCCNC(=O)CCc1nnc2c(N3CCCCC3)nc3ccccc3n12
InChIInChI=1S/C21H28N6O/c1-2-3-13-22-19(28)12-11-18-24-25-21-20(26-14-7-4-8-15-26)23-16-9-5-6-10-17(16)27(18)21/h5-6,9-10H,2-4,7-8,11-15H2,1H3,(H,22,28)
InChIKeyWRSBEVDROIZEIJ-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.12
Rot. Bonds7

About N-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide

N-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide (PubChem CID 50832893) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is N-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide.

Molecular Properties

Compound NameN-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide
PubChem CID50832893
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC NameN-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide
SMILESCCCCNC(=O)CCc1nnc2c(N3CCCCC3)nc3ccccc3n12
InChIInChI=1S/C21H28N6O/c1-2-3-13-22-19(28)12-11-18-24-25-21-20(26-14-7-4-8-15-26)23-16-9-5-6-10-17(16)27(18)21/h5-6,9-10H,2-4,7-8,11-15H2,1H3,(H,22,28)
InChIKeyWRSBEVDROIZEIJ-UHFFFAOYSA-N
XLogP3.12
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide
CID 45499108
3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanoic acid
CID 45030912
N-[(4-fluorophenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide
CID 45499109
N-(3-ethoxypropyl)-3-(2-oxo-3-piperidin-1-ylquinoxalin-1-yl)propanamide
CID 91951424
N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]-3-phenylpropanamide
CID 16986136
N-butyl-3-(4-piperidin-1-ylphenyl)propanamide
CID 110647332
N-butyl-2-[(1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)sulfanyl]acetamide
CID 53028750
N-(2-methoxyethyl)-3-(2-oxo-3-piperidin-1-ylquinoxalin-1-yl)propanamide
CID 91951418
N-[3-(1-methylbenzimidazol-2-yl)propyl]hexanamide
CID 56792616
N-butyl-2-cyano-2-(3-piperidin-1-ylquinoxalin-2-yl)acetamide
CID 3606790
N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]cyclohexanecarboxamide
CID 17029148
3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-butylpropanamide
CID 53116023

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide?
The IUPAC name of N-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide (CID 50832893) is N-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide.
What is the SMILES notation for N-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide?
The canonical SMILES for N-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide is CCCCNC(=O)CCc1nnc2c(N3CCCCC3)nc3ccccc3n12.
What is the InChIKey of N-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide?
The InChIKey is WRSBEVDROIZEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-2-3-13-22-19(28)12-11-18-24-25-21-20(26-14-7-4-8-15-26)23-16-9-5-6-10-17(16)27(18)21/h5-6,9-10H,2-4,7-8,11-15H2,1H3,(H,22,28).
What are the key properties of N-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide?
N-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide has a molecular weight of 380.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide is sourced from PubChem (CID 50832893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).