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

C18H19N5OS2 — CID 1140102

IUPAC2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cnc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)s1
InChIInChI=1S/C18H19N5OS2/c1-11-9-19-16(26-11)20-14(24)10-25-17-22-21-15-13-7-5-4-6-12(13)8-18(2,3)23(15)17/h4-7,9H,8,10H2,1-3H3,(H,19,20,24)
InChIKeySTQJCVQCUDSAAJ-UHFFFAOYSA-N
MW385.52 g/mol
LogP3.73
Rot. Bonds4

About 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

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 (PubChem CID 1140102) has the molecular formula C18H19N5OS2 and a molecular weight of 385.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
PubChem CID1140102
Molecular FormulaC18H19N5OS2
Molecular Weight385.52 g/mol
Exact Mass385.10
IUPAC Name2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
SMILESCc1cnc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)s1
InChIInChI=1S/C18H19N5OS2/c1-11-9-19-16(26-11)20-14(24)10-25-17-22-21-15-13-7-5-4-6-12(13)8-18(2,3)23(15)17/h4-7,9H,8,10H2,1-3H3,(H,19,20,24)
InChIKeySTQJCVQCUDSAAJ-UHFFFAOYSA-N
XLogP3.73
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
N-(3,5-dimethylphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
CID 1140024
N'-[2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetyl]benzohydrazide
CID 1140105
3-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]propanoic acid
CID 4713857
2-[[5-(2-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 126163771
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 20899243
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
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-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 3892980
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-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 2192859

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cnc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)s1.
What is the InChIKey of 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?
The InChIKey is STQJCVQCUDSAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS2/c1-11-9-19-16(26-11)20-14(24)10-25-17-22-21-15-13-7-5-4-6-12(13)8-18(2,3)23(15)17/h4-7,9H,8,10H2,1-3H3,(H,19,20,24).
What are the key properties of 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?
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 has a molecular weight of 385.52 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1140102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).