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

C25H27N5O4S2 — CID 46304077

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

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 46304077) has the molecular formula C25H27N5O4S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
• PubChem CID: 46304077
• Molecular Formula: C25H27N5O4S2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.15
• IUPAC Name: 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
• SMILES: Cc1cc2nnc(SC(C)C(=O)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)n2c2c(C)cccc12
• InChI: InChI=1S/C25H27N5O4S2/c1-16-5-4-6-21-17(2)15-22-27-28-25(30(22)23(16)21)35-18(3)24(31)26-19-7-9-20(10-8-19)36(32,33)29-11-13-34-14-12-29/h4-10,15,18H,11-14H2,1-3H3,(H,26,31)
• InChIKey: DFHWKCPWNRDWIH-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• 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 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?

The IUPAC name of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide (CID 46304077) is 2-[(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 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide?

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

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

The InChIKey is DFHWKCPWNRDWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S2/c1-16-5-4-6-21-17(2)15-22-27-28-25(30(22)23(16)21)35-18(3)24(31)26-19-7-9-20(10-8-19)36(32,33)29-11-13-34-14-12-29/h4-10,15,18H,11-14H2,1-3H3,(H,26,31).

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

2-[(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, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(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 46304077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).