N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide

C23H22N4O2S — CID 46304164

About N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide

N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (PubChem CID 46304164) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• PubChem CID: 46304164
• Molecular Formula: C23H22N4O2S
• Molecular Weight: 418.52 g/mol
• Exact Mass: 418.15
• IUPAC Name: N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide
• SMILES: CC(=O)c1cccc(NC(=O)CCSc2nnc3cc(C)c4cccc(C)c4n23)c1
• InChI: InChI=1S/C23H22N4O2S/c1-14-6-4-9-19-15(2)12-20-25-26-23(27(20)22(14)19)30-11-10-21(29)24-18-8-5-7-17(13-18)16(3)28/h4-9,12-13H,10-11H2,1-3H3,(H,24,29)
• InChIKey: JONDPYRAHGRIQM-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 76.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.52
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The IUPAC name of N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide (CID 46304164) is N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide.

What is the SMILES notation for N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The canonical SMILES for N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is CC(=O)c1cccc(NC(=O)CCSc2nnc3cc(C)c4cccc(C)c4n23)c1.

What is the InChIKey of N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

The InChIKey is JONDPYRAHGRIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-14-6-4-9-19-15(2)12-20-25-26-23(27(20)22(14)19)30-11-10-21(29)24-18-8-5-7-17(13-18)16(3)28/h4-9,12-13H,10-11H2,1-3H3,(H,24,29).

What are the key properties of N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide?

N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide has a molecular weight of 418.52 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-acetylphenyl)-3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]propanamide is sourced from PubChem (CID 46304164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).