2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C24H21N5O2S2 — CID 112776213

About 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 112776213) has the molecular formula C24H21N5O2S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 112776213
• Molecular Formula: C24H21N5O2S2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.11
• IUPAC Name: 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• SMILES: COc1ccc2c(C)cc3nnc(SC(C)C(=O)Nc4nc(-c5ccccc5)cs4)n3c2c1
• InChI: InChI=1S/C24H21N5O2S2/c1-14-11-21-27-28-24(29(21)20-12-17(31-3)9-10-18(14)20)33-15(2)22(30)26-23-25-19(13-32-23)16-7-5-4-6-8-16/h4-13,15H,1-3H3,(H,25,26,30)
• InChIKey: QJDCDAKLPLXZOA-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 112776213) is 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is COc1ccc2c(C)cc3nnc(SC(C)C(=O)Nc4nc(-c5ccccc5)cs4)n3c2c1.

What is the InChIKey of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is QJDCDAKLPLXZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S2/c1-14-11-21-27-28-24(29(21)20-12-17(31-3)9-10-18(14)20)33-15(2)22(30)26-23-25-19(13-32-23)16-7-5-4-6-8-16/h4-13,15H,1-3H3,(H,25,26,30).

What are the key properties of 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 475.60 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 112776213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).