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

C25H27N5O4S2 — CID 46304175

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

3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 46304175) has the molecular formula C25H27N5O4S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
• PubChem CID: 46304175
• Molecular Formula: C25H27N5O4S2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.15
• IUPAC Name: 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
• SMILES: Cc1cc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2c2c(C)cccc12
• InChI: InChI=1S/C25H27N5O4S2/c1-17-4-3-5-21-18(2)16-22-27-28-25(30(22)24(17)21)35-15-10-23(31)26-19-6-8-20(9-7-19)36(32,33)29-11-13-34-14-12-29/h3-9,16H,10-15H2,1-2H3,(H,26,31)
• InChIKey: IGCGPVNGHFPUPL-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide (CID 46304175) is 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide.

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

The canonical SMILES for 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide is Cc1cc2nnc(SCCC(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2c2c(C)cccc12.

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

The InChIKey is IGCGPVNGHFPUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S2/c1-17-4-3-5-21-18(2)16-22-27-28-25(30(22)24(17)21)35-15-10-23(31)26-19-6-8-20(9-7-19)36(32,33)29-11-13-34-14-12-29/h3-9,16H,10-15H2,1-2H3,(H,26,31).

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

3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 525.66 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 46304175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).