N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide

C24H26N6OS — CID 55813215

About N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide

N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide (PubChem CID 55813215) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide
• PubChem CID: 55813215
• Molecular Formula: C24H26N6OS
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.19
• IUPAC Name: N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide
• SMILES: Cc1cccc(NC(=O)C2CCCN(Cn3nc4cc(C)c5ccccc5n4c3=S)C2)n1
• InChI: InChI=1S/C24H26N6OS/c1-16-13-22-27-29(24(32)30(22)20-10-4-3-9-19(16)20)15-28-12-6-8-18(14-28)23(31)26-21-11-5-7-17(2)25-21/h3-5,7,9-11,13,18H,6,8,12,14-15H2,1-2H3,(H,25,26,31)
• InChIKey: ZUZZAMDCHYIXGM-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 67.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide?

The IUPAC name of N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide (CID 55813215) is N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide.

What is the SMILES notation for N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide?

The canonical SMILES for N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide is Cc1cccc(NC(=O)C2CCCN(Cn3nc4cc(C)c5ccccc5n4c3=S)C2)n1.

What is the InChIKey of N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide?

The InChIKey is ZUZZAMDCHYIXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-16-13-22-27-29(24(32)30(22)20-10-4-3-9-19(16)20)15-28-12-6-8-18(14-28)23(31)26-21-11-5-7-17(2)25-21/h3-5,7,9-11,13,18H,6,8,12,14-15H2,1-2H3,(H,25,26,31).

What are the key properties of N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide?

N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-2-pyridinyl)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 55813215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).