2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

C23H19N5O2S2 — CID 1172037

IUPAC2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccccc5)cs4)n3c2c1
InChIInChI=1S/C23H19N5O2S2/c1-14-10-16-8-9-17(30-2)11-19(16)28-21(14)26-27-23(28)32-13-20(29)25-22-24-18(12-31-22)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25,29)
InChIKeyFJHOCYUVDGJCBN-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.05
Rot. Bonds6

About 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide

2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (PubChem CID 1172037) has the molecular formula C23H19N5O2S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
PubChem CID1172037
Molecular FormulaC23H19N5O2S2
Molecular Weight461.57 g/mol
Exact Mass461.10
IUPAC Name2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
SMILESCOc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccccc5)cs4)n3c2c1
InChIInChI=1S/C23H19N5O2S2/c1-14-10-16-8-9-17(30-2)11-19(16)28-21(14)26-27-23(28)32-13-20(29)25-22-24-18(12-31-22)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25,29)
InChIKeyFJHOCYUVDGJCBN-UHFFFAOYSA-N
XLogP5.05
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide (CID 1172037) is 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is COc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccccc5)cs4)n3c2c1.
What is the InChIKey of 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
The InChIKey is FJHOCYUVDGJCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S2/c1-14-10-16-8-9-17(30-2)11-19(16)28-21(14)26-27-23(28)32-13-20(29)25-22-24-18(12-31-22)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,24,25,29).
What are the key properties of 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide?
2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide has a molecular weight of 461.57 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 1172037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).