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

C25H28N6OS — CID 45499108

IUPACN-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide
SMILESCSc1ccc(CNC(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)cc1
InChIInChI=1S/C25H28N6OS/c1-33-19-11-9-18(10-12-19)17-26-23(32)14-13-22-28-29-25-24(30-15-5-2-6-16-30)27-20-7-3-4-8-21(20)31(22)25/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,26,32)
InChIKeyISVHPSJUURWVPH-UHFFFAOYSA-N
MW460.61 g/mol
LogP4.24
Rot. Bonds7

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

N-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide (PubChem CID 45499108) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide
PubChem CID45499108
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC NameN-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide
SMILESCSc1ccc(CNC(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)cc1
InChIInChI=1S/C25H28N6OS/c1-33-19-11-9-18(10-12-19)17-26-23(32)14-13-22-28-29-25-24(30-15-5-2-6-16-30)27-20-7-3-4-8-21(20)31(22)25/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,26,32)
InChIKeyISVHPSJUURWVPH-UHFFFAOYSA-N
XLogP4.24
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide
CID 45499109
N-butyl-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide
CID 50832893
3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanoic acid
CID 45030912
3-[4-(azepan-1-yl)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 53116031
1-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-4-carboxamide
CID 30444349
N-[(4-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide
CID 22332549
2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 46325021
N-[2-(4-methylsulfanylphenyl)ethyl]-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
CID 20903834
N-[(4-fluorophenyl)methyl]-3-(3-methyl-4-piperidin-1-yl-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propanamide
CID 53115843
1-ethyl-4-(4-phenylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 20921368
N-benzyl-3-(4-oxo-2-piperidin-1-ylquinazolin-3-yl)propanamide
CID 50844325
2-[(3-cyclohexylimidazo[4,5-b]pyridin-2-yl)methylsulfanyl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 22582732

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide?
The IUPAC name of N-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide (CID 45499108) is N-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide?
The canonical SMILES for N-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide is CSc1ccc(CNC(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)cc1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide?
The InChIKey is ISVHPSJUURWVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-33-19-11-9-18(10-12-19)17-26-23(32)14-13-22-28-29-25-24(30-15-5-2-6-16-30)27-20-7-3-4-8-21(20)31(22)25/h3-4,7-12H,2,5-6,13-17H2,1H3,(H,26,32).
What are the key properties of N-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide?
N-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide has a molecular weight of 460.61 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)methyl]-3-(4-piperidin-1-yl-[1,2,4]triazolo[4,3-a]quinoxalin-1-yl)propanamide is sourced from PubChem (CID 45499108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).