(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone

C24H24N4OS — CID 40520652

About (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone

(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone (PubChem CID 40520652) has the molecular formula C24H24N4OS and a molecular weight of 416.55 g/mol. Its IUPAC name is (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
• PubChem CID: 40520652
• Molecular Formula: C24H24N4OS
• Molecular Weight: 416.55 g/mol
• Exact Mass: 416.17
• IUPAC Name: (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone
• SMILES: Cc1cc2nnc(S[C@@H](C(=O)N3CCCCC3)c3ccccc3)n2c2ccccc12
• InChI: InChI=1S/C24H24N4OS/c1-17-16-21-25-26-24(28(21)20-13-7-6-12-19(17)20)30-22(18-10-4-2-5-11-18)23(29)27-14-8-3-9-15-27/h2,4-7,10-13,16,22H,3,8-9,14-15H2,1H3/t22-/m1/s1
• InChIKey: XXNORRGSTCNUMS-JOCHJYFZSA-N
• XLogP: 5.04
• TPSA: 50.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone?

The IUPAC name of (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone (CID 40520652) is (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone.

What is the SMILES notation for (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone?

The canonical SMILES for (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone is Cc1cc2nnc(S[C@@H](C(=O)N3CCCCC3)c3ccccc3)n2c2ccccc12.

What is the InChIKey of (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone?

The InChIKey is XXNORRGSTCNUMS-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H24N4OS/c1-17-16-21-25-26-24(28(21)20-13-7-6-12-19(17)20)30-22(18-10-4-2-5-11-18)23(29)27-14-8-3-9-15-27/h2,4-7,10-13,16,22H,3,8-9,14-15H2,1H3/t22-/m1/s1.

What are the key properties of (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone?

(2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone has a molecular weight of 416.55 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-2-phenyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 40520652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).