1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

C20H25N5OS — CID 6404421

About 1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone

1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (PubChem CID 6404421) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
• PubChem CID: 6404421
• Molecular Formula: C20H25N5OS
• Molecular Weight: 383.52 g/mol
• Exact Mass: 383.18
• IUPAC Name: 1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone
• SMILES: CC(C)c1ccc2[nH]c3nc(SCC(=O)N4CCCC[C@@H]4C)nnc3c2c1
• InChI: InChI=1S/C20H25N5OS/c1-12(2)14-7-8-16-15(10-14)18-19(21-16)22-20(24-23-18)27-11-17(26)25-9-5-4-6-13(25)3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,21,22,24)/t13-/m0/s1
• InChIKey: HVMYHHIXYFQPIK-ZDUSSCGKSA-N
• XLogP: 4.12
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.52
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?

The IUPAC name of 1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone (CID 6404421) is 1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is CC(C)c1ccc2[nH]c3nc(SCC(=O)N4CCCC[C@@H]4C)nnc3c2c1.

What is the InChIKey of 1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?

The InChIKey is HVMYHHIXYFQPIK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-12(2)14-7-8-16-15(10-14)18-19(21-16)22-20(24-23-18)27-11-17(26)25-9-5-4-6-13(25)3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,21,22,24)/t13-/m0/s1.

What are the key properties of 1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone?

1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone has a molecular weight of 383.52 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-methylpiperidin-1-yl]-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 6404421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).