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

C22H24N4O3S — CID 654953

IUPACN-(3,5-dimethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)cc(OC)c1
InChIInChI=1S/C22H24N4O3S/c1-22(2)12-14-7-5-6-8-18(14)20-24-25-21(26(20)22)30-13-19(27)23-15-9-16(28-3)11-17(10-15)29-4/h5-11H,12-13H2,1-4H3,(H,23,27)
InChIKeyCOHKHXOGCCZSHK-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.98
Rot. Bonds6

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

N-(3,5-dimethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide (PubChem CID 654953) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
PubChem CID654953
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-(3,5-dimethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)cc(OC)c1
InChIInChI=1S/C22H24N4O3S/c1-22(2)12-14-7-5-6-8-18(14)20-24-25-21(26(20)22)30-13-19(27)23-15-9-16(28-3)11-17(10-15)29-4/h5-11H,12-13H2,1-4H3,(H,23,27)
InChIKeyCOHKHXOGCCZSHK-UHFFFAOYSA-N
XLogP3.98
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5,5-Dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-ylsulfanyl)-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-ethanone
CID 648473
2-[4-amino-5-(3-ethoxyphenyl)(1,2,4-triazol-3-ylthio)]-N-(3,5-dimethoxyphenyl) acetamide
CID 662732
2-{[4-amino-5-(3,4,5-trimethoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3-methoxyphenyl)acetamide
CID 1990048
2-[(6-benzyl-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 4609318
N-(3,5-Dimethoxyphenyl)-2-({5,7-dimethyl-6-[(4-methylphenyl)methyl]-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)acetamide
CID 5098055
N-Benzo[1,3]dioxol-5-yl-2-(5,5-dimethyl-5,6-dihydro-[1,2,4]triazolo[3,4-a]isoquinolin-3-ylsulfanyl)-acetamide
CID 651570
2-{[4-amino-5-(2-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 662545
2-[4-amino-5-(2-methylphenyl)(1,2,4-triazol-3-ylthio)]-N-(3,4-dimethoxyphenyl) acetamide
CID 662915
2-{[4-(2-methoxyethyl)-5-phenyl-4H-1,2,4-triazol-3-yl]thio}-N-(3-methoxyphenyl)acetamide
CID 2194597
N-(3,5-DI-Meo-PH)-2-((4-ET-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL)thio)acetamide
CID 1051743
N-(3,5-dimethoxyphenyl)-2-{[4-methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1264928
2-{[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(3,5-dimethoxyphenyl)acetamide
CID 1863497

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide (CID 654953) is N-(3,5-dimethoxyphenyl)-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-dimethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide is COc1cc(NC(=O)CSc2nnc3n2C(C)(C)Cc2ccccc2-3)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
The InChIKey is COHKHXOGCCZSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-22(2)12-14-7-5-6-8-18(14)20-24-25-21(26(20)22)30-13-19(27)23-15-9-16(28-3)11-17(10-15)29-4/h5-11H,12-13H2,1-4H3,(H,23,27).
What are the key properties of N-(3,5-dimethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide?
N-(3,5-dimethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide has a molecular weight of 424.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-2-[(5,5-dimethyl-6H-[1,2,4]triazolo[3,4-a]isoquinolin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 654953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).