N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

C22H22N6O3S — CID 2648044

IUPACN-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCCNC(=O)NC(=O)CSc1nnc2n(-c3ccc(CC)cc3)c(=O)c3ccccc3n12
InChIInChI=1S/C22H22N6O3S/c1-3-14-9-11-15(12-10-14)27-19(30)16-7-5-6-8-17(16)28-21(27)25-26-22(28)32-13-18(29)24-20(31)23-4-2/h5-12H,3-4,13H2,1-2H3,(H2,23,24,29,31)
InChIKeyIAWHFOAQTNXBCB-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.53
Rot. Bonds6

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

N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (PubChem CID 2648044) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
PubChem CID2648044
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC NameN-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCCNC(=O)NC(=O)CSc1nnc2n(-c3ccc(CC)cc3)c(=O)c3ccccc3n12
InChIInChI=1S/C22H22N6O3S/c1-3-14-9-11-15(12-10-14)27-19(30)16-7-5-6-8-17(16)28-21(27)25-26-22(28)32-13-18(29)24-20(31)23-4-2/h5-12H,3-4,13H2,1-2H3,(H2,23,24,29,31)
InChIKeyIAWHFOAQTNXBCB-UHFFFAOYSA-N
XLogP2.53
TPSA110.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-cyanophenyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3323703
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 71905303
2-[[4-(4-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-methylacetamide
CID 18774748
4-(4-ethylphenyl)-1-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2395854
N-ethyl-2-[[4-(2-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 41381394
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(3-phenylpropyl)acetamide
CID 2410386
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2467481
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2376612
N-(5-methyl-1,2-oxazol-3-yl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2426631
N-(tert-butylcarbamoyl)-2-[[4-(3-methoxyphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16506759
N-(tert-butylcarbamoyl)-2-[[4-(2,6-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3374184

Frequently Asked Questions

What is the IUPAC name of N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The IUPAC name of N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (CID 2648044) is N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is CCNC(=O)NC(=O)CSc1nnc2n(-c3ccc(CC)cc3)c(=O)c3ccccc3n12.
What is the InChIKey of N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The InChIKey is IAWHFOAQTNXBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-3-14-9-11-15(12-10-14)27-19(30)16-7-5-6-8-17(16)28-21(27)25-26-22(28)32-13-18(29)24-20(31)23-4-2/h5-12H,3-4,13H2,1-2H3,(H2,23,24,29,31).
What are the key properties of N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide has a molecular weight of 450.52 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylcarbamoyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 2648044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).