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

C25H29N5O3S2 — CID 46304079

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

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-methylpropylsulfamoyl)phenyl]propanamide (PubChem CID 46304079) has the molecular formula C25H29N5O3S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-methylpropylsulfamoyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-methylpropylsulfamoyl)phenyl]propanamide
• PubChem CID: 46304079
• Molecular Formula: C25H29N5O3S2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.17
• IUPAC Name: 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-methylpropylsulfamoyl)phenyl]propanamide
• SMILES: Cc1cc2nnc(SC(C)C(=O)Nc3ccc(S(=O)(=O)NCC(C)C)cc3)n2c2c(C)cccc12
• InChI: InChI=1S/C25H29N5O3S2/c1-15(2)14-26-35(32,33)20-11-9-19(10-12-20)27-24(31)18(5)34-25-29-28-22-13-17(4)21-8-6-7-16(3)23(21)30(22)25/h6-13,15,18,26H,14H2,1-5H3,(H,27,31)
• InChIKey: QAPRQQRZCPCMSB-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 105.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(2-methylpropylsulfamoyl)phenyl]propanamide?

The IUPAC name of 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-methylpropylsulfamoyl)phenyl]propanamide (CID 46304079) is 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-methylpropylsulfamoyl)phenyl]propanamide.

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

The canonical SMILES for 2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-methylpropylsulfamoyl)phenyl]propanamide is Cc1cc2nnc(SC(C)C(=O)Nc3ccc(S(=O)(=O)NCC(C)C)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-(2-methylpropylsulfamoyl)phenyl]propanamide?

The InChIKey is QAPRQQRZCPCMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3S2/c1-15(2)14-26-35(32,33)20-11-9-19(10-12-20)27-24(31)18(5)34-25-29-28-22-13-17(4)21-8-6-7-16(3)23(21)30(22)25/h6-13,15,18,26H,14H2,1-5H3,(H,27,31).

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

2-[(5,9-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-N-[4-(2-methylpropylsulfamoyl)phenyl]propanamide has a molecular weight of 511.67 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-(2-methylpropylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 46304079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).