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

C22H21N5O4S2 — CID 2551317

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H]4CCS(=O)(=O)C4)nnc23)c1
InChIInChI=1S/C22H21N5O4S2/c1-14-5-4-6-16(11-14)26-20(29)17-7-2-3-8-18(17)27-21(26)24-25-22(27)32-12-19(28)23-15-9-10-33(30,31)13-15/h2-8,11,15H,9-10,12-13H2,1H3,(H,23,28)/t15-/m1/s1
InChIKeyQXKQCNLCLRRKST-OAHLLOKOSA-N
MW483.58 g/mol
LogP1.74
Rot. Bonds5

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

N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (PubChem CID 2551317) has the molecular formula C22H21N5O4S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
PubChem CID2551317
Molecular FormulaC22H21N5O4S2
Molecular Weight483.58 g/mol
Exact Mass483.10
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
SMILESCc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H]4CCS(=O)(=O)C4)nnc23)c1
InChIInChI=1S/C22H21N5O4S2/c1-14-5-4-6-16(11-14)26-20(29)17-7-2-3-8-18(17)27-21(26)24-25-22(27)32-12-19(28)23-15-9-10-33(30,31)13-15/h2-8,11,15H,9-10,12-13H2,1H3,(H,23,28)/t15-/m1/s1
InChIKeyQXKQCNLCLRRKST-OAHLLOKOSA-N
XLogP1.74
TPSA115.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 7380638
2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2115494
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41152891
2-hydroxyethyl-[2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]ethyl]azanium
CID 2101844
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3491073
N-[(3S)-1,1-dioxothiolan-3-yl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide
CID 6599172
N-cyclopropyl-2-[(5-oxo-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
CID 2493452
N-(1,1-dioxothiolan-3-yl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 4793397
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'-acetyl-2-[(5-oxo-4-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetohydrazide
CID 7877648
2-[[4-(2,4-dimethylphenyl)-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 25340285
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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide (CID 2551317) is N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is Cc1cccc(-n2c(=O)c3ccccc3n3c(SCC(=O)N[C@@H]4CCS(=O)(=O)C4)nnc23)c1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
The InChIKey is QXKQCNLCLRRKST-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N5O4S2/c1-14-5-4-6-16(11-14)26-20(29)17-7-2-3-8-18(17)27-21(26)24-25-22(27)32-12-19(28)23-15-9-10-33(30,31)13-15/h2-8,11,15H,9-10,12-13H2,1H3,(H,23,28)/t15-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide has a molecular weight of 483.58 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[4-(3-methylphenyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide is sourced from PubChem (CID 2551317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).