2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide

C22H24N6O3S2 — CID 27270099

IUPAC2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
SMILESCCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)NCc3cccs3)nnc12
InChIInChI=1S/C22H24N6O3S2/c1-2-3-6-11-27-19(30)16-9-4-5-10-17(16)28-21(27)25-26-22(28)33-14-18(29)24-20(31)23-13-15-8-7-12-32-15/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3,(H2,23,24,29,31)
InChIKeyYCNACIJNRVLTQC-UHFFFAOYSA-N
MW484.61 g/mol
LogP3.41
Rot. Bonds9

About 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide

2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide (PubChem CID 27270099) has the molecular formula C22H24N6O3S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
PubChem CID27270099
Molecular FormulaC22H24N6O3S2
Molecular Weight484.61 g/mol
Exact Mass484.14
IUPAC Name2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
SMILESCCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)NCc3cccs3)nnc12
InChIInChI=1S/C22H24N6O3S2/c1-2-3-6-11-27-19(30)16-9-4-5-10-17(16)28-21(27)25-26-22(28)33-14-18(29)24-20(31)23-13-15-8-7-12-32-15/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3,(H2,23,24,29,31)
InChIKeyYCNACIJNRVLTQC-UHFFFAOYSA-N
XLogP3.41
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 53.41
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

2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7257444
N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7685014
N-(2-methylpropyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40552088
2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2493031
N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7684990
2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 24523629
2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 31432682
N-(4-methyl-1,3-thiazol-2-yl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432763
N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432709
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 9329551
N-(3,4-dimethylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432658
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 16570370

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide (CID 27270099) is 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide is CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)NCc3cccs3)nnc12.
What is the InChIKey of 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
The InChIKey is YCNACIJNRVLTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S2/c1-2-3-6-11-27-19(30)16-9-4-5-10-17(16)28-21(27)25-26-22(28)33-14-18(29)24-20(31)23-13-15-8-7-12-32-15/h4-5,7-10,12H,2-3,6,11,13-14H2,1H3,(H2,23,24,29,31).
What are the key properties of 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide?
2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide has a molecular weight of 484.61 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide is sourced from PubChem (CID 27270099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).