N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide

C22H24N4OS — CID 1140024

IUPACN-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)c1
InChIInChI=1S/C22H24N4OS/c1-14-9-15(2)11-17(10-14)23-19(27)13-28-21-25-24-20-18-8-6-5-7-16(18)12-22(3,4)26(20)21/h5-11H,12-13H2,1-4H3,(H,23,27)
InChIKeyMHGHBIZWAODUJM-UHFFFAOYSA-N
MW392.53 g/mol
LogP4.58
Rot. Bonds4

About N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide

N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide (PubChem CID 1140024) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
PubChem CID1140024
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC NameN-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
SMILESCc1cc(C)cc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)c1
InChIInChI=1S/C22H24N4OS/c1-14-9-15(2)11-17(10-14)23-19(27)13-28-21-25-24-20-18-8-6-5-7-16(18)12-22(3,4)26(20)21/h5-11H,12-13H2,1-4H3,(H,23,27)
InChIKeyMHGHBIZWAODUJM-UHFFFAOYSA-N
XLogP4.58
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 1140102
N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1140105
N-(1,3-benzothiazol-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
CID 650241
3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid
CID 4713857
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-[4-[(2R)-2-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 1140827
2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 3173790
2-[[5-(2-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 1457386
N-[2-(cyclohexen-1-yl)ethyl]-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
CID 43816709
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]ethanone
CID 1147095
N-(3,5-dimethylphenyl)-2-[[5-(2-ethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19731844
N-(3,5-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2341006
N-(3,5-dimethylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126101570

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide (CID 1140024) is N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide is Cc1cc(C)cc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
The InChIKey is MHGHBIZWAODUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-14-9-15(2)11-17(10-14)23-19(27)13-28-21-25-24-20-18-8-6-5-7-16(18)12-22(3,4)26(20)21/h5-11H,12-13H2,1-4H3,(H,23,27).
What are the key properties of N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide has a molecular weight of 392.53 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 1140024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).