N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide

C24H26N6O4S — CID 55484458

IUPACN-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
SMILESCOCCCn1c(=O)c2ccccc2n2c(SCCC(=O)NC(=O)NCc3ccccc3)nnc12
InChIInChI=1S/C24H26N6O4S/c1-34-14-7-13-29-21(32)18-10-5-6-11-19(18)30-23(29)27-28-24(30)35-15-12-20(31)26-22(33)25-16-17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3,(H2,25,26,31,33)
InChIKeyZBTQEEUWVMZTLU-UHFFFAOYSA-N
MW494.58 g/mol
LogP2.59
Rot. Bonds10

About N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide

N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide (PubChem CID 55484458) has the molecular formula C24H26N6O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
PubChem CID55484458
Molecular FormulaC24H26N6O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC NameN-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide
SMILESCOCCCn1c(=O)c2ccccc2n2c(SCCC(=O)NC(=O)NCc3ccccc3)nnc12
InChIInChI=1S/C24H26N6O4S/c1-34-14-7-13-29-21(32)18-10-5-6-11-19(18)30-23(29)27-28-24(30)35-15-12-20(31)26-22(33)25-16-17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3,(H2,25,26,31,33)
InChIKeyZBTQEEUWVMZTLU-UHFFFAOYSA-N
XLogP2.59
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-benzylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24573522
4-(3-methoxypropyl)-1-phenacylsulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 41432474
methyl 4-[2-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethoxy]benzoate
CID 55841015
4-(3-methoxypropyl)-1-[2-(N-methylanilino)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 71857776
1-benzhydrylsulfanyl-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 31432680
4-(3-methoxypropyl)-1-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 71846128
4-(3-methoxypropyl)-1-(4-phenylbutan-2-ylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60529240
N-(benzylcarbamoyl)-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]propanamide
CID 46623044
2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 27270099
1-[(2,6-dichlorophenyl)methylsulfanyl]-4-(3-methoxypropyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 39527532
4-butyl-1-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516972
4-(3-methoxypropyl)-1-(oxolan-2-ylmethylsulfanyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 84603891

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?
The IUPAC name of N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide (CID 55484458) is N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?
The canonical SMILES for N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide is COCCCn1c(=O)c2ccccc2n2c(SCCC(=O)NC(=O)NCc3ccccc3)nnc12.
What is the InChIKey of N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?
The InChIKey is ZBTQEEUWVMZTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O4S/c1-34-14-7-13-29-21(32)18-10-5-6-11-19(18)30-23(29)27-28-24(30)35-15-12-20(31)26-22(33)25-16-17-8-3-2-4-9-17/h2-6,8-11H,7,12-16H2,1H3,(H2,25,26,31,33).
What are the key properties of N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide?
N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide has a molecular weight of 494.58 g/mol, XLogP of 2.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-3-[[4-(3-methoxypropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]propanamide is sourced from PubChem (CID 55484458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).