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

C20H22N6O2S2 — CID 41432763

IUPACN-(4-methyl-1,3-thiazol-2-yl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3nc(C)cs3)nnc12
InChIInChI=1S/C20H22N6O2S2/c1-3-4-7-10-25-17(28)14-8-5-6-9-15(14)26-19(25)23-24-20(26)30-12-16(27)22-18-21-13(2)11-29-18/h5-6,8-9,11H,3-4,7,10,12H2,1-2H3,(H,21,22,27)
InChIKeyZHJJGUVCXNIAQY-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.73
Rot. Bonds8

About 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

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 (PubChem CID 41432763) has the molecular formula C20H22N6O2S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID41432763
Molecular FormulaC20H22N6O2S2
Molecular Weight442.57 g/mol
Exact Mass442.12
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESCCCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3nc(C)cs3)nnc12
InChIInChI=1S/C20H22N6O2S2/c1-3-4-7-10-25-17(28)14-8-5-6-9-15(14)26-19(25)23-24-20(26)30-12-16(27)22-18-21-13(2)11-29-18/h5-6,8-9,11H,3-4,7,10,12H2,1-2H3,(H,21,22,27)
InChIKeyZHJJGUVCXNIAQY-UHFFFAOYSA-N
XLogP3.73
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432707
N-(3,4-dimethylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432658
N-(4-chlorophenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 41432709
N-(2-methylpropyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 40552088
N-(1-naphthalen-1-ylethyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 46608221
N-butyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 7685014
N-(3-ethylphenyl)-2-[(5-oxo-4-pentyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 42375449
N'-acetyl-2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7684990
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16516989
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 16516994
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 16570370
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 7257444

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3nc(C)cs3)nnc12.
What is the InChIKey of 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?
The InChIKey is ZHJJGUVCXNIAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S2/c1-3-4-7-10-25-17(28)14-8-5-6-9-15(14)26-19(25)23-24-20(26)30-12-16(27)22-18-21-13(2)11-29-18/h5-6,8-9,11H,3-4,7,10,12H2,1-2H3,(H,21,22,27).
What are the key properties of 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?
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 has a molecular weight of 442.57 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41432763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).