N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide

C21H17N7O3S — CID 55863317

IUPACN-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4nc(C)no4)nnc23)cc1
InChIInChI=1S/C21H17N7O3S/c1-12-7-9-14(10-8-12)27-18(30)15-5-3-4-6-16(15)28-20(27)24-25-21(28)32-11-17(29)23-19-22-13(2)26-31-19/h3-10H,11H2,1-2H3,(H,22,23,26,29)
InChIKeyIPJDEZHOROYWMX-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.76
Rot. Bonds5

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

N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (PubChem CID 55863317) has the molecular formula C21H17N7O3S and a molecular weight of 447.48 g/mol. Its IUPAC name is N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
PubChem CID55863317
Molecular FormulaC21H17N7O3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC NameN-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4nc(C)no4)nnc23)cc1
InChIInChI=1S/C21H17N7O3S/c1-12-7-9-14(10-8-12)27-18(30)15-5-3-4-6-16(15)28-20(27)24-25-21(28)32-11-17(29)23-19-22-13(2)26-31-19/h3-10H,11H2,1-2H3,(H,22,23,26,29)
InChIKeyIPJDEZHOROYWMX-UHFFFAOYSA-N
XLogP2.76
TPSA120.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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
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
2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 16512966
N-(4-tert-butylphenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2342610
N'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
1-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308367
N-(3-chloro-4-methylphenyl)-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2342609
1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 112775697
2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2467481
N-carbamoyl-2-[[4-(2,5-dimethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 16512929
N-(2-cyanophenyl)-2-[[4-(4-ethylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 3323703

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (CID 55863317) is N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is Cc1ccc(-n2c(=O)c3ccccc3n3c(SCC(=O)Nc4nc(C)no4)nnc23)cc1.
What is the InChIKey of N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The InChIKey is IPJDEZHOROYWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O3S/c1-12-7-9-14(10-8-12)27-18(30)15-5-3-4-6-16(15)28-20(27)24-25-21(28)32-11-17(29)23-19-22-13(2)26-31-19/h3-10H,11H2,1-2H3,(H,22,23,26,29).
What are the key properties of N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide has a molecular weight of 447.48 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1,2,4-oxadiazol-5-yl)-2-[[4-(4-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 55863317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).