N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C22H22N4O2S — CID 1153321

IUPACN-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)c1
InChIInChI=1S/C22H22N4O2S/c1-13-8-15(3)21-18(9-13)14(2)10-19-24-25-22(26(19)21)29-12-20(27)23-16-6-5-7-17(11-16)28-4/h5-11H,12H2,1-4H3,(H,23,27)
InChIKeyZPJMIWGZTKUIIV-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.55
Rot. Bonds5

About N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 1153321) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID1153321
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)c1
InChIInChI=1S/C22H22N4O2S/c1-13-8-15(3)21-18(9-13)14(2)10-19-24-25-22(26(19)21)29-12-20(27)23-16-6-5-7-17(11-16)28-4/h5-11H,12H2,1-4H3,(H,23,27)
InChIKeyZPJMIWGZTKUIIV-UHFFFAOYSA-N
XLogP4.55
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-acetylphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 1153315
2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 16876580
N-(2-chlorophenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 16957888
N-(2,4-dimethoxyphenyl)-3-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
CID 39758475
N-(3-methoxyphenyl)-2-(2,4,6-trimethylphenyl)sulfanylacetamide
CID 7799539
3-[[2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetyl]amino]benzoic acid
CID 46304029
N-(3-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1153812
N-(4-chlorophenyl)-2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
CID 16876575
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 1071790
N-(3-methoxyphenyl)-2-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 6495434
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 988935
N-(3-methoxyphenyl)-2-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetamide
CID 50815404

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 1153321) is N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is COc1cccc(NC(=O)CSc2nnc3cc(C)c4cc(C)cc(C)c4n23)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is ZPJMIWGZTKUIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-13-8-15(3)21-18(9-13)14(2)10-19-24-25-22(26(19)21)29-12-20(27)23-16-6-5-7-17(11-16)28-4/h5-11H,12H2,1-4H3,(H,23,27).
What are the key properties of N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 406.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[(5,7,9-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 1153321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).